4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C12H13N5O2S — CID 106997278

IUPAC4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C12H13N5O2S/c1-9-5-10(6-13)3-4-11(9)20(18,19)17(2)7-12-14-8-15-16-12/h3-5,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyWCXIPWXARSBGMD-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.81
Rot. Bonds4

About 4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106997278) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID106997278
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C12H13N5O2S/c1-9-5-10(6-13)3-4-11(9)20(18,19)17(2)7-12-14-8-15-16-12/h3-5,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyWCXIPWXARSBGMD-UHFFFAOYSA-N
XLogP0.81
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 106997278) is 4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of 4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is WCXIPWXARSBGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-9-5-10(6-13)3-4-11(9)20(18,19)17(2)7-12-14-8-15-16-12/h3-5,8H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 291.34 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106997278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).