4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide

C13H16N4O3S — CID 94938429

IUPAC4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
SMILESCCCCc1c(C=O)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H16N4O3S/c1-2-3-4-13-12(9-18)15-16-17(13)10-5-7-11(8-6-10)21(14,19)20/h5-9H,2-4H2,1H3,(H2,14,19,20)
InChIKeyAMDUHWMDJYAYSV-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.07
Rot. Bonds6

About 4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide

4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide (PubChem CID 94938429) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
PubChem CID94938429
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
SMILESCCCCc1c(C=O)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H16N4O3S/c1-2-3-4-13-12(9-18)15-16-17(13)10-5-7-11(8-6-10)21(14,19)20/h5-9H,2-4H2,1H3,(H2,14,19,20)
InChIKeyAMDUHWMDJYAYSV-UHFFFAOYSA-N
XLogP1.07
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde
CID 82199904
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
CID 94940144
5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82199258
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde
CID 82195790
5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde
CID 82197695
1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
CID 82195927
1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197757
5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199577
1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82198380

Frequently Asked Questions

What is the IUPAC name of 4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide?
The IUPAC name of 4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide (CID 94938429) is 4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide?
The canonical SMILES for 4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide is CCCCc1c(C=O)nnn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide?
The InChIKey is AMDUHWMDJYAYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-2-3-4-13-12(9-18)15-16-17(13)10-5-7-11(8-6-10)21(14,19)20/h5-9H,2-4H2,1H3,(H2,14,19,20).
What are the key properties of 4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide?
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide has a molecular weight of 308.36 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 94938429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).