2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide

C13H18N4O2S — CID 64531495

IUPAC2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCCc2ncn[nH]2)c1
InChIInChI=1S/C13H18N4O2S/c1-10-5-6-11(2)12(8-10)20(18,19)16-7-3-4-13-14-9-15-17-13/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,14,15,17)
InChIKeyYDENVDNWWAKSCI-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.33
Rot. Bonds6

About 2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide

2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (PubChem CID 64531495) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
PubChem CID64531495
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCCc2ncn[nH]2)c1
InChIInChI=1S/C13H18N4O2S/c1-10-5-6-11(2)12(8-10)20(18,19)16-7-3-4-13-14-9-15-17-13/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,14,15,17)
InChIKeyYDENVDNWWAKSCI-UHFFFAOYSA-N
XLogP1.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]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-amino-2,6-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79570806
2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531882
2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64530073
5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517233
2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517997
5-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 64517232
2-amino-4-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64518565
5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
CID 79945818
N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109
2,5-dimethyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55153733
2,5-dimethyl-N-(3-phenylpropyl)benzenesulfonamide
CID 2439946
N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518197

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (CID 64531495) is 2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCCc2ncn[nH]2)c1.
What is the InChIKey of 2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The InChIKey is YDENVDNWWAKSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-10-5-6-11(2)12(8-10)20(18,19)16-7-3-4-13-14-9-15-17-13/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,14,15,17).
What are the key properties of 2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 64531495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).