2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

C21H22N4OS — CID 656223

IUPAC2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C21H22N4OS/c26-19(24-13-7-8-14-24)16-27-21-23-22-20(18-11-5-2-6-12-18)25(21)15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2
InChIKeyZDRXKLOICBCLHC-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.71
Rot. Bonds6

About 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 656223) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID656223
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C21H22N4OS/c26-19(24-13-7-8-14-24)16-27-21-23-22-20(18-11-5-2-6-12-18)25(21)15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2
InChIKeyZDRXKLOICBCLHC-UHFFFAOYSA-N
XLogP3.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
5-[[(1-Cyclohexyl-5-tetrazolyl)thio]methyl]-3-phenyl-1,2,4-oxadiazole
CID 2927070
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154379
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2469975
(4-Benzyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 3168784
methyl {[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 3555245
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881079
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5138410
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5198713
2-{[4-allyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6470018

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 656223) is 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)N1CCCC1.
What is the InChIKey of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is ZDRXKLOICBCLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c26-19(24-13-7-8-14-24)16-27-21-23-22-20(18-11-5-2-6-12-18)25(21)15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2.
What are the key properties of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 378.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 656223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).