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

C13H15N5O2S — CID 79186384

IUPAC4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)NCCCc2ncn[nH]2)cc1
InChIInChI=1S/C13H15N5O2S/c14-8-7-11-3-5-12(6-4-11)21(19,20)17-9-1-2-13-15-10-16-18-13/h3-6,10,17H,1-2,7,9H2,(H,15,16,18)
InChIKeyYSPHVNSBOALNJC-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.78
Rot. Bonds7

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

4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (PubChem CID 79186384) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
PubChem CID79186384
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)NCCCc2ncn[nH]2)cc1
InChIInChI=1S/C13H15N5O2S/c14-8-7-11-3-5-12(6-4-11)21(19,20)17-9-1-2-13-15-10-16-18-13/h3-6,10,17H,1-2,7,9H2,(H,15,16,18)
InChIKeyYSPHVNSBOALNJC-UHFFFAOYSA-N
XLogP0.78
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide
CID 64529596
4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531771
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518969
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
CID 106068103
5-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 64517232
2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531495
1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64523562
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 64547602
2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531882

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (CID 79186384) is 4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is N#CCc1ccc(S(=O)(=O)NCCCc2ncn[nH]2)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The InChIKey is YSPHVNSBOALNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c14-8-7-11-3-5-12(6-4-11)21(19,20)17-9-1-2-13-15-10-16-18-13/h3-6,10,17H,1-2,7,9H2,(H,15,16,18).
What are the key properties of 4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide has a molecular weight of 305.36 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 79186384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).