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

C25H23N5OS — CID 24578082

IUPAC2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)C(Sc2nnc(-c3ccncc3)n2C2CC2)c2ccccc2)cc1
InChIInChI=1S/C25H23N5OS/c1-17-7-9-20(10-8-17)27-24(31)22(18-5-3-2-4-6-18)32-25-29-28-23(30(25)21-11-12-21)19-13-15-26-16-14-19/h2-10,13-16,21-22H,11-12H2,1H3,(H,27,31)
InChIKeyPIFDAKVRWZBPKK-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.46
Rot. Bonds7

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

2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide (PubChem CID 24578082) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
PubChem CID24578082
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)C(Sc2nnc(-c3ccncc3)n2C2CC2)c2ccccc2)cc1
InChIInChI=1S/C25H23N5OS/c1-17-7-9-20(10-8-17)27-24(31)22(18-5-3-2-4-6-18)32-25-29-28-23(30(25)21-11-12-21)19-13-15-26-16-14-19/h2-10,13-16,21-22H,11-12H2,1H3,(H,27,31)
InChIKeyPIFDAKVRWZBPKK-UHFFFAOYSA-N
XLogP5.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(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
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 41182839
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 24578090
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 16604123
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide
CID 41184018
N-benzyl-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24558421
(2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51461936
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
CID 24557117
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 16586277
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41156113
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 41081331

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide (CID 24578082) is 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide is Cc1ccc(NC(=O)C(Sc2nnc(-c3ccncc3)n2C2CC2)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide?
The InChIKey is PIFDAKVRWZBPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-17-7-9-20(10-8-17)27-24(31)22(18-5-3-2-4-6-18)32-25-29-28-23(30(25)21-11-12-21)19-13-15-26-16-14-19/h2-10,13-16,21-22H,11-12H2,1H3,(H,27,31).
What are the key properties of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide?
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide has a molecular weight of 441.56 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 24578082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).