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CAS 878671-96-6 5-Amino-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazole-3-thiol molecular structure lightbox
CAS RN: 878671-96-6

5-Amino-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazole-3-thiol

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  • Product code: LINA855670
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878671-96-6 / 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

Standard CAS: 878671-96-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
878671-96-6
Multi CAS
Yes
Molecular Formula
C15H14N4S
Molecular Weight
282.400000
Exact Mass
282.093918
InChI
InChI=1S/C15H14N4S/c16-14-17-18-15(20)19(14)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9H,5-6H2,(H2,16,17)(H,18,20)
InChIKey
VHPOGQZYQNLNNN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
82.64
TPSA
59.63

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
3.1
Consensus LogP
3.26
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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