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CAS 13980-77-3 1-P-TOLYL-1H-TETRAZOLE-5-THIOL molecular structure lightbox
CAS RN: 13980-77-3

1-P-TOLYL-1H-TETRAZOLE-5-THIOL

  • Product code: SSC-050336
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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 13980-77-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

13980-77-3 / 1-(4-methylphenyl)-2H-tetrazole-5-thione

Standard CAS: 13980-77-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13980-77-3
Multi CAS
No
Molecular Formula
C8H8N4S
Molecular Weight
192.240000
Exact Mass
192.046967
SMILES
CC1=CC=C(C=C1)N2C(=S)N=NN2
InChI
InChI=1S/C8H8N4S/c1-6-2-4-7(5-3-6)12-8(13)9-10-11-12/h2-5H,1H3,(H,9,11,13)
InChIKey
VBCMZLIIYLERKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.28
TPSA
46.5

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
3.2
Consensus LogP
2.09
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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