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CAS 1004-04-2 3-amino-6-methyl-4,5-dihydro-1,2,4-triazin-5-one molecular structure lightbox
CAS RN: 1004-04-2

3-amino-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

  • Product code: SSC-000960
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1004-04-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1004-04-2 / 3-amino-6-methyl-4H-1,2,4-triazin-5-one

3-amino-6-methyl-1,2,4-triazin-5(4H)-one | 3-amino-6-methyl-4,5-dihydro-1,2,4-triazin-5-one | 3-amino-6-methyl-2H-1,2,4-triazin-5-one

Standard CAS: 1004-04-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1004-04-2
Multi CAS
Yes
Molecular Formula
C4H6N4O
Molecular Weight
126.120000
Exact Mass
126.054161
SMILES
CC1=NN=C(NC1=O)N
InChI
InChI=1S/C4H6N4O/c1-2-3(9)6-4(5)8-7-2/h1H3,(H3,5,6,8,9)
InChIKey
JSZDBNSBFWYPFV-UHFFFAOYSA-N
Synonyms
3-amino-6-methyl-1,2,4-triazin-5(4H)-one 3-amino-6-methyl-4,5-dihydro-1,2,4-triazin-5-one 3-amino-6-methyl-2H-1,2,4-triazin-5-one 3-amino-6-methyl-4H-1,2,4-triazin-5-one MFCD02656342

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
4
H-bond donors
2
Molar refractivity
31.8
TPSA
84.66

LogP / Solubility

WLOGP
-0.94
MLOGP
-0.84
XLogP3
-1.2
Consensus LogP
-0.99
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
0.09
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.3
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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