(2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile

C20H19N5S — CID 95940239

IUPAC(2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C[C@@H](C#N)Sc2nnc(-c3cccnc3)n2C2CC2)cc1
InChIInChI=1S/C20H19N5S/c1-14-4-6-15(7-5-14)11-18(12-21)26-20-24-23-19(25(20)17-8-9-17)16-3-2-10-22-13-16/h2-7,10,13,17-18H,8-9,11H2,1H3/t18-/m0/s1
InChIKeyNAMQVLMKIRENAW-SFHVURJKSA-N
MW361.47 g/mol
LogP4.21
Rot. Bonds6

About (2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile

(2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile (PubChem CID 95940239) has the molecular formula C20H19N5S and a molecular weight of 361.47 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
PubChem CID95940239
Molecular FormulaC20H19N5S
Molecular Weight361.47 g/mol
Exact Mass361.14
IUPAC Name(2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C[C@@H](C#N)Sc2nnc(-c3cccnc3)n2C2CC2)cc1
InChIInChI=1S/C20H19N5S/c1-14-4-6-15(7-5-14)11-18(12-21)26-20-24-23-19(25(20)17-8-9-17)16-3-2-10-22-13-16/h2-7,10,13,17-18H,8-9,11H2,1H3/t18-/m0/s1
InChIKeyNAMQVLMKIRENAW-SFHVURJKSA-N
XLogP4.21
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile with MolForge

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Related Compounds

(2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 23306337
(2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8997803
(2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile
CID 8011591
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 8917020
(2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8522107
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 46625755
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 46826469
(2R)-N-cycloheptyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8997902
5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 110922490
(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 8917284
(2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 34273250
1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylcyclohexan-1-ol
CID 111476295

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile?
The IUPAC name of (2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile (CID 95940239) is (2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile is Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3cccnc3)n2C2CC2)cc1.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile?
The InChIKey is NAMQVLMKIRENAW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N5S/c1-14-4-6-15(7-5-14)11-18(12-21)26-20-24-23-19(25(20)17-8-9-17)16-3-2-10-22-13-16/h2-7,10,13,17-18H,8-9,11H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile?
(2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile has a molecular weight of 361.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 95940239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).