4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

C13H15N5O2S — CID 79203532

IUPAC4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1cnnc1CCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H15N5O2S/c1-18-10-15-17-13(18)7-9-16-21(19,20)12-4-2-11(3-5-12)6-8-14/h2-5,10,16H,6-7,9H2,1H3
InChIKeyOYCDQTWJJPQAEO-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.40
Rot. Bonds6

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

4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 79203532) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID79203532
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1cnnc1CCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H15N5O2S/c1-18-10-15-17-13(18)7-9-16-21(19,20)12-4-2-11(3-5-12)6-8-14/h2-5,10,16H,6-7,9H2,1H3
InChIKeyOYCDQTWJJPQAEO-UHFFFAOYSA-N
XLogP0.40
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332490
4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 103883887
3-bromo-4-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106612272
3-amino-4-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332758
4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
CID 127266249
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
1-[2-(methylamino)ethyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrazole-4-sulfonamide
CID 106064162
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
CID 63330283
3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63330176
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 64587074
4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 79203421

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 79203532) is 4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is Cn1cnnc1CCNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is OYCDQTWJJPQAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-18-10-15-17-13(18)7-9-16-21(19,20)12-4-2-11(3-5-12)6-8-14/h2-5,10,16H,6-7,9H2,1H3.
What are the key properties of 4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 305.36 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 79203532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).