2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone

C11H18N4OS — CID 29262791

IUPAC2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCCC1
InChIInChI=1S/C11H18N4OS/c1-2-5-9-12-13-11(17)15(9)8-10(16)14-6-3-4-7-14/h2-8H2,1H3,(H,13,17)
InChIKeyKSDCVMFHYAVGKD-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.52
Rot. Bonds4

About 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone

2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 29262791) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
PubChem CID29262791
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCCC1
InChIInChI=1S/C11H18N4OS/c1-2-5-9-12-13-11(17)15(9)8-10(16)14-6-3-4-7-14/h2-8H2,1H3,(H,13,17)
InChIKeyKSDCVMFHYAVGKD-UHFFFAOYSA-N
XLogP1.52
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-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-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
CID 43074895
1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
CID 36608532
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 24547635
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543671
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 43017816
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 43048958
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 27670434
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 31611966
4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 60918125
N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 99634040
N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 35417603

Frequently Asked Questions

What is the IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone (CID 29262791) is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone is CCCc1n[nH]c(=S)n1CC(=O)N1CCCC1.
What is the InChIKey of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is KSDCVMFHYAVGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-2-5-9-12-13-11(17)15(9)8-10(16)14-6-3-4-7-14/h2-8H2,1H3,(H,13,17).
What are the key properties of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone?
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 254.36 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 29262791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).