3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C12H14N4O3S — CID 61253931

IUPAC3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C12H14N4O3S/c1-2-11(17)9-4-3-5-10(6-9)20(18,19)15-7-12-13-8-14-16-12/h3-6,8,15H,2,7H2,1H3,(H,13,14,16)
InChIKeyDETUJCXRRLDNND-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.88
Rot. Bonds6

About 3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 61253931) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID61253931
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C12H14N4O3S/c1-2-11(17)9-4-3-5-10(6-9)20(18,19)15-7-12-13-8-14-16-12/h3-6,8,15H,2,7H2,1H3,(H,13,14,16)
InChIKeyDETUJCXRRLDNND-UHFFFAOYSA-N
XLogP0.88
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)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

N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-propanoylbenzenesulfonamide
CID 71912536
3-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64526145
methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate
CID 60983083
4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzamide
CID 54883543
N-[(1-methylpyrrol-2-yl)methyl]-3-propanoylbenzenesulfonamide
CID 103823772
4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013274
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide
CID 103836741
3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
CID 102609392
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-propanoylbenzenesulfonamide
CID 103823879
N-(2-methylbutyl)-3-propanoylbenzenesulfonamide
CID 62691641

Frequently Asked Questions

What is the IUPAC name of 3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 61253931) is 3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NCc2ncn[nH]2)c1.
What is the InChIKey of 3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is DETUJCXRRLDNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-2-11(17)9-4-3-5-10(6-9)20(18,19)15-7-12-13-8-14-16-12/h3-6,8,15H,2,7H2,1H3,(H,13,14,16).
What are the key properties of 3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 294.34 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61253931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).