3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide

C15H13N5O3S — CID 71682015

IUPAC3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide
SMILESNc1ccccc1C(=O)c1cn(-c2cccc(S(N)(=O)=O)c2)nn1
InChIInChI=1S/C15H13N5O3S/c16-13-7-2-1-6-12(13)15(21)14-9-20(19-18-14)10-4-3-5-11(8-10)24(17,22)23/h1-9H,16H2,(H2,17,22,23)
InChIKeyBTRLYGRHABVYGM-UHFFFAOYSA-N
MW343.37 g/mol
LogP0.73
Rot. Bonds4

About 3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide

3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide (PubChem CID 71682015) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is 3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide
PubChem CID71682015
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Name3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide
SMILESNc1ccccc1C(=O)c1cn(-c2cccc(S(N)(=O)=O)c2)nn1
InChIInChI=1S/C15H13N5O3S/c16-13-7-2-1-6-12(13)15(21)14-9-20(19-18-14)10-4-3-5-11(8-10)24(17,22)23/h1-9H,16H2,(H2,17,22,23)
InChIKeyBTRLYGRHABVYGM-UHFFFAOYSA-N
XLogP0.73
TPSA133.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681680
(2-aminophenyl)(1-(3-isopropylphenyl)-1H-1,2,3-triazol-4-yl)methanone
CID 71681838
(2-Aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone
CID 71681839
(2-Aminophenyl)-(1-phenyltriazol-4-yl)methanone
CID 71681842
(2-Aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone
CID 71681843
(2-Aminophenyl)-[1-(3-phenylphenyl)triazol-4-yl]methanone
CID 71681844
1,1-Dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one
CID 90654823
4-[4-(4-Chlorobenzoyl)triazol-1-yl]benzenesulfonamide
CID 145951214
4-(4-Benzoyltriazol-1-yl)benzenesulfonamide
CID 145952834
4-[4-(4-Methylbenzoyl)triazol-1-yl]benzenesulfonamide
CID 145953466
4-[4-(Naphthalene-2-carbonyl)triazol-1-yl]benzenesulfonamide
CID 145955576
4-[4-(4-Bromobenzoyl)triazol-1-yl]benzenesulfonamide
CID 145956363

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide (CID 71682015) is 3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide is Nc1ccccc1C(=O)c1cn(-c2cccc(S(N)(=O)=O)c2)nn1.
What is the InChIKey of 3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide?
The InChIKey is BTRLYGRHABVYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S/c16-13-7-2-1-6-12(13)15(21)14-9-20(19-18-14)10-4-3-5-11(8-10)24(17,22)23/h1-9H,16H2,(H2,17,22,23).
What are the key properties of 3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide?
3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide has a molecular weight of 343.37 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminobenzoyl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 71682015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).