4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide

C15H13BrN4O2S — CID 86814375

IUPAC4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCn1ncnc1NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrN4O2S/c1-20-15(17-10-18-20)19-23(21,22)14-8-4-12(5-9-14)11-2-6-13(16)7-3-11/h2-10H,1H3,(H,17,18,19)
InChIKeyFCMFXPGBCSKBBK-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.05
Rot. Bonds4

About 4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide

4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 86814375) has the molecular formula C15H13BrN4O2S and a molecular weight of 393.27 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID86814375
Molecular FormulaC15H13BrN4O2S
Molecular Weight393.27 g/mol
Exact Mass391.99
IUPAC Name4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCn1ncnc1NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrN4O2S/c1-20-15(17-10-18-20)19-23(21,22)14-8-4-12(5-9-14)11-2-6-13(16)7-3-11/h2-10H,1H3,(H,17,18,19)
InChIKeyFCMFXPGBCSKBBK-UHFFFAOYSA-N
XLogP3.05
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide (CID 86814375) is 4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide is Cn1ncnc1NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is FCMFXPGBCSKBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2S/c1-20-15(17-10-18-20)19-23(21,22)14-8-4-12(5-9-14)11-2-6-13(16)7-3-11/h2-10H,1H3,(H,17,18,19).
What are the key properties of 4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide?
4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 393.27 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 86814375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).