3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide

C16H16N4O2S — CID 75396715

IUPAC3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nncn2-c2ccccc2)cc1C
InChIInChI=1S/C16H16N4O2S/c1-12-8-9-15(10-13(12)2)23(21,22)19-16-18-17-11-20(16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)
InChIKeyOWQDULSTQQVPPO-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.68
Rot. Bonds4

About 3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide

3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 75396715) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID75396715
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nncn2-c2ccccc2)cc1C
InChIInChI=1S/C16H16N4O2S/c1-12-8-9-15(10-13(12)2)23(21,22)19-16-18-17-11-20(16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)
InChIKeyOWQDULSTQQVPPO-UHFFFAOYSA-N
XLogP2.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide (CID 75396715) is 3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nncn2-c2ccccc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is OWQDULSTQQVPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-12-8-9-15(10-13(12)2)23(21,22)19-16-18-17-11-20(16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19).
What are the key properties of 3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide?
3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 328.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 75396715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).