4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile

C13H11N5OS — CID 95932252

IUPAC4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@H](Sc3ncn[nH]3)C2=O)cc1
InChIInChI=1S/C13H11N5OS/c14-7-9-1-3-10(4-2-9)18-6-5-11(12(18)19)20-13-15-8-16-17-13/h1-4,8,11H,5-6H2,(H,15,16,17)/t11-/m0/s1
InChIKeyRCWPKTSHIUKZIB-NSHDSACASA-N
MW285.33 g/mol
LogP1.57
Rot. Bonds3

About 4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile

4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 95932252) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile
PubChem CID95932252
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@H](Sc3ncn[nH]3)C2=O)cc1
InChIInChI=1S/C13H11N5OS/c14-7-9-1-3-10(4-2-9)18-6-5-11(12(18)19)20-13-15-8-16-17-13/h1-4,8,11H,5-6H2,(H,15,16,17)/t11-/m0/s1
InChIKeyRCWPKTSHIUKZIB-NSHDSACASA-N
XLogP1.57
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile 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

4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile
CID 124624544
[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate
CID 11368960
3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one
CID 43050818
(3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
CID 124632451
4-(3-methyl-2-oxopiperazin-1-yl)benzonitrile
CID 83534275
4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile
CID 35870212
4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 132971362
(3S)-1-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
CID 711082
2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 19697197
3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile
CID 71999552
4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile
CID 117015060
4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile
CID 96517932

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile (CID 95932252) is 4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CC[C@H](Sc3ncn[nH]3)C2=O)cc1.
What is the InChIKey of 4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is RCWPKTSHIUKZIB-NSHDSACASA-N. The full InChI is InChI=1S/C13H11N5OS/c14-7-9-1-3-10(4-2-9)18-6-5-11(12(18)19)20-13-15-8-16-17-13/h1-4,8,11H,5-6H2,(H,15,16,17)/t11-/m0/s1.
What are the key properties of 4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile?
4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 285.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 95932252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).