3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide

C7H13ClN4O2S — CID 61004437

IUPAC3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide
SMILESCn1cnnc1CNS(=O)(=O)CCCCl
InChIInChI=1S/C7H13ClN4O2S/c1-12-6-9-11-7(12)5-10-15(13,14)4-2-3-8/h6,10H,2-5H2,1H3
InChIKeyIBLRMZUWVSOLIG-UHFFFAOYSA-N
MW252.73 g/mol
LogP-0.14
Rot. Bonds6

About 3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide

3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide (PubChem CID 61004437) has the molecular formula C7H13ClN4O2S and a molecular weight of 252.73 g/mol. Its IUPAC name is 3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide
PubChem CID61004437
Molecular FormulaC7H13ClN4O2S
Molecular Weight252.73 g/mol
Exact Mass252.04
IUPAC Name3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide
SMILESCn1cnnc1CNS(=O)(=O)CCCCl
InChIInChI=1S/C7H13ClN4O2S/c1-12-6-9-11-7(12)5-10-15(13,14)4-2-3-8/h6,10H,2-5H2,1H3
InChIKeyIBLRMZUWVSOLIG-UHFFFAOYSA-N
XLogP-0.14
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide 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-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide (CID 61004437) is 3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide is Cn1cnnc1CNS(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide?
The InChIKey is IBLRMZUWVSOLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN4O2S/c1-12-6-9-11-7(12)5-10-15(13,14)4-2-3-8/h6,10H,2-5H2,1H3.
What are the key properties of 3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide?
3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide has a molecular weight of 252.73 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 61004437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).