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

C26H24N4OS — CID 41182839

IUPAC(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)[C@@H](Sc2nnc(-c3ccncc3)n2C2CC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N4OS/c1-17-3-7-19(8-4-17)23(31)24(20-9-5-18(2)6-10-20)32-26-29-28-25(30(26)22-11-12-22)21-13-15-27-16-14-21/h3-10,13-16,22,24H,11-12H2,1-2H3/t24-/m0/s1
InChIKeySEOQYAUVNLJGDB-DEOSSOPVSA-N
MW440.57 g/mol
LogP6.01
Rot. Bonds7

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

(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone (PubChem CID 41182839) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
PubChem CID41182839
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC Name(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)[C@@H](Sc2nnc(-c3ccncc3)n2C2CC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N4OS/c1-17-3-7-19(8-4-17)23(31)24(20-9-5-18(2)6-10-20)32-26-29-28-25(30(26)22-11-12-22)21-13-15-27-16-14-21/h3-10,13-16,22,24H,11-12H2,1-2H3/t24-/m0/s1
InChIKeySEOQYAUVNLJGDB-DEOSSOPVSA-N
XLogP6.01
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 24578082
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 8722609
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 8722608
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 8722760
(2S)-N-carbamoyl-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8722724
methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate
CID 8959576
N-[4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 8722614
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8722701
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
CID 8959585
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8722716
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 8722707
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8722781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
The IUPAC name of (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone (CID 41182839) is (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone is Cc1ccc(C(=O)[C@@H](Sc2nnc(-c3ccncc3)n2C2CC2)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
The InChIKey is SEOQYAUVNLJGDB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-17-3-7-19(8-4-17)23(31)24(20-9-5-18(2)6-10-20)32-26-29-28-25(30(26)22-11-12-22)21-13-15-27-16-14-21/h3-10,13-16,22,24H,11-12H2,1-2H3/t24-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone has a molecular weight of 440.57 g/mol, XLogP of 6.01, 7 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-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone is sourced from PubChem (CID 41182839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).