2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide

C20H22N4OS — CID 2982082

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
SMILESCCC(Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1ccccc1
InChIInChI=1S/C20H22N4OS/c1-3-17(19(25)21-16-12-8-5-9-13-16)26-20-23-22-18(24(20)2)14-15-10-6-4-7-11-15/h4-13,17H,3,14H2,1-2H3,(H,21,25)
InChIKeyKRYYSNIOMSJIBK-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.92
Rot. Bonds7

About 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide (PubChem CID 2982082) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
PubChem CID2982082
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
SMILESCCC(Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1ccccc1
InChIInChI=1S/C20H22N4OS/c1-3-17(19(25)21-16-12-8-5-9-13-16)26-20-23-22-18(24(20)2)14-15-10-6-4-7-11-15/h4-13,17H,3,14H2,1-2H3,(H,21,25)
InChIKeyKRYYSNIOMSJIBK-UHFFFAOYSA-N
XLogP3.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 8601443
(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 41155612
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23406270
3-[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406283
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7363140
N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 2941327
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 16511417
4-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7363166
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23406488
N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 41020078
(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
CID 41133887
2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
CID 45010340

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide (CID 2982082) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide is CCC(Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide?
The InChIKey is KRYYSNIOMSJIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-3-17(19(25)21-16-12-8-5-9-13-16)26-20-23-22-18(24(20)2)14-15-10-6-4-7-11-15/h4-13,17H,3,14H2,1-2H3,(H,21,25).
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide has a molecular weight of 366.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide is sourced from PubChem (CID 2982082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).