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

C21H22N4OS — CID 27697174

IUPAC(2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCc1cccc(-c2nnc(S[C@@H](C(=O)NC3CC3)c3ccccc3)n2C)c1
InChIInChI=1S/C21H22N4OS/c1-14-7-6-10-16(13-14)19-23-24-21(25(19)2)27-18(15-8-4-3-5-9-15)20(26)22-17-11-12-17/h3-10,13,17-18H,11-12H2,1-2H3,(H,22,26)/t18-/m1/s1
InChIKeyYIXAABBOMFZMSB-GOSISDBHSA-N
MW378.50 g/mol
LogP3.90
Rot. Bonds6

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

(2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 27697174) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID27697174
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCc1cccc(-c2nnc(S[C@@H](C(=O)NC3CC3)c3ccccc3)n2C)c1
InChIInChI=1S/C21H22N4OS/c1-14-7-6-10-16(13-14)19-23-24-21(25(19)2)27-18(15-8-4-3-5-9-15)20(26)22-17-11-12-17/h3-10,13,17-18H,11-12H2,1-2H3,(H,22,26)/t18-/m1/s1
InChIKeyYIXAABBOMFZMSB-GOSISDBHSA-N
XLogP3.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51202919
(2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41168955
(2R)-N-cyclopropyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40657345
N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51210204
3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid
CID 45450119
N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46659646
N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78763149
(2S)-N-cyclopropyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 9036780
(2R)-N-cyclopropyl-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 9036976
N-cyclopropyl-2-phenyl-2-(1-phenylimidazol-2-yl)sulfanylacetamide
CID 42944870
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 46646466
(2R)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 2675607

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of (2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 27697174) is (2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is Cc1cccc(-c2nnc(S[C@@H](C(=O)NC3CC3)c3ccccc3)n2C)c1.
What is the InChIKey of (2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is YIXAABBOMFZMSB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-7-6-10-16(13-14)19-23-24-21(25(19)2)27-18(15-8-4-3-5-9-15)20(26)22-17-11-12-17/h3-10,13,17-18H,11-12H2,1-2H3,(H,22,26)/t18-/m1/s1.
What are the key properties of (2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
(2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 378.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 27697174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).