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CAS 1263286-52-7 Pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile, 4-chloro- molecular structure lightbox
CAS RN: 1263286-52-7

Pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile, 4-chloro-

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  • Product code: starshine_CAS1263286-52-7
  • Purity/Analytical Methods: >99.0%
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1263286-52-7 / 4-chloropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

Standard CAS: 1263286-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1263286-52-7
Multi CAS
No
Molecular Formula
C7H3ClN4
Molecular Weight
178.580000
Exact Mass
178.004624
SMILES
C1=CN2C(=C1C#N)C(=NC=N2)Cl
InChI
InChI=1S/C7H3ClN4/c8-7-6-5(3-9)1-2-12(6)11-4-10-7/h1-2,4H
InChIKey
ZCOFQVBGPXFRSE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
4
Molar refractivity
42.71
TPSA
53.98

LogP / Solubility

WLOGP
1.25
MLOGP
1.1
XLogP3
1.1
Consensus LogP
1.15
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92

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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