(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone

C8H12N4OS — CID 126534707

IUPAC(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone
SMILESCn1c(C(=O)N2CCCC2)n[nH]c1=S
InChIInChI=1S/C8H12N4OS/c1-11-6(9-10-8(11)14)7(13)12-4-2-3-5-12/h2-5H2,1H3,(H,10,14)
InChIKeyMCABSELHBFWRRE-UHFFFAOYSA-N
MW212.28 g/mol
LogP0.71
Rot. Bonds1

About (4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone

(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone (PubChem CID 126534707) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is (4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone
PubChem CID126534707
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone
SMILESCn1c(C(=O)N2CCCC2)n[nH]c1=S
InChIInChI=1S/C8H12N4OS/c1-11-6(9-10-8(11)14)7(13)12-4-2-3-5-12/h2-5H2,1H3,(H,10,14)
InChIKeyMCABSELHBFWRRE-UHFFFAOYSA-N
XLogP0.71
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone (CID 126534707) is (4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone is Cn1c(C(=O)N2CCCC2)n[nH]c1=S.
What is the InChIKey of (4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is MCABSELHBFWRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c1-11-6(9-10-8(11)14)7(13)12-4-2-3-5-12/h2-5H2,1H3,(H,10,14).
What are the key properties of (4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone?
(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 212.28 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 126534707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).