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

C11H11N5O2S — CID 103883848

IUPAC3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2cccc(C#N)c2)n1
InChIInChI=1S/C11H11N5O2S/c1-16-8-13-11(15-16)7-14-19(17,18)10-4-2-3-9(5-10)6-12/h2-5,8,14H,7H2,1H3
InChIKeyDVZLNDXLLVYSIA-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.17
Rot. Bonds4

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

3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 103883848) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID103883848
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2cccc(C#N)c2)n1
InChIInChI=1S/C11H11N5O2S/c1-16-8-13-11(15-16)7-14-19(17,18)10-4-2-3-9(5-10)6-12/h2-5,8,14H,7H2,1H3
InChIKeyDVZLNDXLLVYSIA-UHFFFAOYSA-N
XLogP0.17
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82872695
3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 104868500
4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 103883887
5-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
CID 106269751
3-cyano-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 47405544
3-cyano-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232055
3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 3292896
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
3-cyano-N-(2,5-dimethylpyrazol-3-yl)benzenesulfonamide
CID 24690798
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
N-(2-amino-2-ethylbutyl)-3-cyanobenzenesulfonamide
CID 99627369

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 103883848) is 3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnc(CNS(=O)(=O)c2cccc(C#N)c2)n1.
What is the InChIKey of 3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is DVZLNDXLLVYSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S/c1-16-8-13-11(15-16)7-14-19(17,18)10-4-2-3-9(5-10)6-12/h2-5,8,14H,7H2,1H3.
What are the key properties of 3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 277.31 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103883848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).