4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

C20H24N4O2S — CID 22771728

IUPAC4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(C)c3)n2)cc1
InChIInChI=1S/C20H24N4O2S/c1-3-4-7-17-9-11-19(12-10-17)27(25,26)23-20-21-15-24(22-20)14-18-8-5-6-16(2)13-18/h5-6,8-13,15H,3-4,7,14H2,1-2H3,(H,22,23)
InChIKeyBFZGVPADNJTGIW-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.78
Rot. Bonds8

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

4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 22771728) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID22771728
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(C)c3)n2)cc1
InChIInChI=1S/C20H24N4O2S/c1-3-4-7-17-9-11-19(12-10-17)27(25,26)23-20-21-15-24(22-20)14-18-8-5-6-16(2)13-18/h5-6,8-13,15H,3-4,7,14H2,1-2H3,(H,22,23)
InChIKeyBFZGVPADNJTGIW-UHFFFAOYSA-N
XLogP3.78
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22771727
3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771737
4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772226
4-ethoxy-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772225
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 22772069
4-butyl-N-(3-ethylphenyl)benzenesulfonamide
CID 22773820
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941
N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide
CID 4775772
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771811
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide
CID 22772004
4-(3-hydroxypropyl)-N-(3-methylphenyl)benzenesulfonamide
CID 39436095

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 22771728) is 4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is CCCCc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(C)c3)n2)cc1.
What is the InChIKey of 4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is BFZGVPADNJTGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-3-4-7-17-9-11-19(12-10-17)27(25,26)23-20-21-15-24(22-20)14-18-8-5-6-16(2)13-18/h5-6,8-13,15H,3-4,7,14H2,1-2H3,(H,22,23).
What are the key properties of 4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 384.51 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22771728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).