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

C20H21N5OS — CID 1155009

IUPAC2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C20H21N5OS/c26-18(24-12-4-5-13-24)15-27-20-23-22-19(17-8-10-21-11-9-17)25(20)14-16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-15H2
InChIKeyWQRSBDWLLIYZKX-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.10
Rot. Bonds6

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

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 1155009) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID1155009
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C20H21N5OS/c26-18(24-12-4-5-13-24)15-27-20-23-22-19(17-8-10-21-11-9-17)25(20)14-16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-15H2
InChIKeyWQRSBDWLLIYZKX-UHFFFAOYSA-N
XLogP3.10
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41291137
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16542630
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7988741
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3214388
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41367970
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4793848
ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
CID 42730612
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 35794658

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 1155009) is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCCC1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is WQRSBDWLLIYZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c26-18(24-12-4-5-13-24)15-27-20-23-22-19(17-8-10-21-11-9-17)25(20)14-16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-15H2.
What are the key properties of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 379.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1155009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).