N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide

C15H15N5O2S — CID 802528

IUPACN-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H15N5O2S/c1-11-7-9-13(10-8-11)23(21,22)19-15-17-14(16)20(18-15)12-5-3-2-4-6-12/h2-10H,1H3,(H3,16,17,18,19)
InChIKeyAYVJTHPAISYOHQ-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.96
Rot. Bonds4

About N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide

N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide (PubChem CID 802528) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide
PubChem CID802528
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC NameN-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H15N5O2S/c1-11-7-9-13(10-8-11)23(21,22)19-15-17-14(16)20(18-15)12-5-3-2-4-6-12/h2-10H,1H3,(H3,16,17,18,19)
InChIKeyAYVJTHPAISYOHQ-UHFFFAOYSA-N
XLogP1.96
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide (CID 802528) is N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1.
What is the InChIKey of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide?
The InChIKey is AYVJTHPAISYOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-11-7-9-13(10-8-11)23(21,22)19-15-17-14(16)20(18-15)12-5-3-2-4-6-12/h2-10H,1H3,(H3,16,17,18,19).
What are the key properties of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide?
N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide has a molecular weight of 329.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 802528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).