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

C12H13N5O2S — CID 103883887

IUPAC4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2ccc(CC#N)cc2)n1
InChIInChI=1S/C12H13N5O2S/c1-17-9-14-12(16-17)8-15-20(18,19)11-4-2-10(3-5-11)6-7-13/h2-5,9,15H,6,8H2,1H3
InChIKeyHTFBKZBFGDUGNP-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.36
Rot. Bonds5

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

4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 103883887) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID103883887
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2ccc(CC#N)cc2)n1
InChIInChI=1S/C12H13N5O2S/c1-17-9-14-12(16-17)8-15-20(18,19)11-4-2-10(3-5-11)6-7-13/h2-5,9,15H,6,8H2,1H3
InChIKeyHTFBKZBFGDUGNP-UHFFFAOYSA-N
XLogP0.36
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 103883848
5-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
CID 106269751
4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 103721191
4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 79203532
4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 79195968
3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 104868500
4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 79186636
4-(cyanomethyl)-N-[(5-ethylthiophen-2-yl)methyl]benzenesulfonamide
CID 103721070
4-(cyanomethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114700456
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
1-methyl-3-[(sulfamoylamino)methyl]-1,2,4-triazole
CID 103882779

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 103883887) is 4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnc(CNS(=O)(=O)c2ccc(CC#N)cc2)n1.
What is the InChIKey of 4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is HTFBKZBFGDUGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-17-9-14-12(16-17)8-15-20(18,19)11-4-2-10(3-5-11)6-7-13/h2-5,9,15H,6,8H2,1H3.
What are the key properties of 4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 291.34 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103883887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).