3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

C11H20N5OS+ — CID 9193215

IUPAC3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(N)=O)nn(C[NH+]2CCCC2)c1=S
InChIInChI=1S/C11H19N5OS/c1-14-10(5-4-9(12)17)13-16(11(14)18)8-15-6-2-3-7-15/h2-8H2,1H3,(H2,12,17)/p+1
InChIKeyBBEMNWQXJYLTLC-UHFFFAOYSA-O
MW270.38 g/mol
LogP-0.99
Rot. Bonds5

About 3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 9193215) has the molecular formula C11H20N5OS+ and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID9193215
Molecular FormulaC11H20N5OS+
Molecular Weight270.38 g/mol
Exact Mass270.14
IUPAC Name3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(N)=O)nn(C[NH+]2CCCC2)c1=S
InChIInChI=1S/C11H19N5OS/c1-14-10(5-4-9(12)17)13-16(11(14)18)8-15-6-2-3-7-15/h2-8H2,1H3,(H2,12,17)/p+1
InChIKeyBBEMNWQXJYLTLC-UHFFFAOYSA-O
XLogP-0.99
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide 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 3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 9193215) is 3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is Cn1c(CCC(N)=O)nn(C[NH+]2CCCC2)c1=S.
What is the InChIKey of 3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is BBEMNWQXJYLTLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19N5OS/c1-14-10(5-4-9(12)17)13-16(11(14)18)8-15-6-2-3-7-15/h2-8H2,1H3,(H2,12,17)/p+1.
What are the key properties of 3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 270.38 g/mol, XLogP of -0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 9193215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).