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

C21H22N4OS — CID 2995154

IUPAC2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3CCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H22N4OS/c1-16-9-11-17(12-10-16)20-22-23-21(25(20)18-7-3-2-4-8-18)27-15-19(26)24-13-5-6-14-24/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyYNXZLLHEWTZFEF-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.96
Rot. Bonds5

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

2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2995154) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2995154
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3CCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H22N4OS/c1-16-9-11-17(12-10-16)20-22-23-21(25(20)18-7-3-2-4-8-18)27-15-19(26)24-13-5-6-14-24/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyYNXZLLHEWTZFEF-UHFFFAOYSA-N
XLogP3.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2995154) is 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is Cc1ccc(-c2nnc(SCC(=O)N3CCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YNXZLLHEWTZFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-16-9-11-17(12-10-16)20-22-23-21(25(20)18-7-3-2-4-8-18)27-15-19(26)24-13-5-6-14-24/h2-4,7-12H,5-6,13-15H2,1H3.
What are the key properties of 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 378.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2995154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).