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

C14H16N4OS — CID 2952889

IUPAC2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ncn(-c2ccccc2)n1)N1CCCC1
InChIInChI=1S/C14H16N4OS/c19-13(17-8-4-5-9-17)10-20-14-15-11-18(16-14)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2
InChIKeyXLRWNDMMRZOTLZ-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.98
Rot. Bonds4

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

2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2952889) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2952889
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ncn(-c2ccccc2)n1)N1CCCC1
InChIInChI=1S/C14H16N4OS/c19-13(17-8-4-5-9-17)10-20-14-15-11-18(16-14)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2
InChIKeyXLRWNDMMRZOTLZ-UHFFFAOYSA-N
XLogP1.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 30405484
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42294873
N,N-diphenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51362394
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42493339
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42493337
N-(cyclopropylcarbamoyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134421
N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587154
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591854
N-benzyl-N-cyclopropyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55868329
N-(1-ethylpiperidin-4-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42493881
N-(2-phenylpropyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134423
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2952889) is 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1ncn(-c2ccccc2)n1)N1CCCC1.
What is the InChIKey of 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XLRWNDMMRZOTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c19-13(17-8-4-5-9-17)10-20-14-15-11-18(16-14)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2.
What are the key properties of 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 288.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2952889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).