4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C13H14N4O3S — CID 62104166

IUPAC4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C13H14N4O3S/c1-17-10-14-16-13(17)9-15-21(19,20)12-6-4-11(5-7-12)3-2-8-18/h4-7,10,15,18H,8-9H2,1H3
InChIKeyUYLLQYGLRDMVEN-UHFFFAOYSA-N
MW306.35 g/mol
LogP-0.36
Rot. Bonds4

About 4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 62104166) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID62104166
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C13H14N4O3S/c1-17-10-14-16-13(17)9-15-21(19,20)12-6-4-11(5-7-12)3-2-8-18/h4-7,10,15,18H,8-9H2,1H3
InChIKeyUYLLQYGLRDMVEN-UHFFFAOYSA-N
XLogP-0.36
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide 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-(3-hydroxyprop-1-ynyl)-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 63303726
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-sulfonamide
CID 35387073
4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 60824098
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965
5-(hydroxymethyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-3-sulfonamide
CID 114134426
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422086
2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64899351
N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 103464025
4-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863260
2-hydrazinyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-4-sulfonamide
CID 55037929
4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 61047273
4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzenesulfonamide
CID 116787673

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 62104166) is 4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnnc1CNS(=O)(=O)c1ccc(C#CCO)cc1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is UYLLQYGLRDMVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-17-10-14-16-13(17)9-15-21(19,20)12-6-4-11(5-7-12)3-2-8-18/h4-7,10,15,18H,8-9H2,1H3.
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 306.35 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 62104166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).