1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide

C10H11BrN4O2S — CID 83092793

IUPAC1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
SMILESCc1nc(-c2cccc(NS(=O)(=O)CBr)c2)n[nH]1
InChIInChI=1S/C10H11BrN4O2S/c1-7-12-10(14-13-7)8-3-2-4-9(5-8)15-18(16,17)6-11/h2-5,15H,6H2,1H3,(H,12,13,14)
InChIKeyTVNLQPSODNKEGW-UHFFFAOYSA-N
MW331.20 g/mol
LogP1.87
Rot. Bonds4

About 1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide

1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide (PubChem CID 83092793) has the molecular formula C10H11BrN4O2S and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
PubChem CID83092793
Molecular FormulaC10H11BrN4O2S
Molecular Weight331.20 g/mol
Exact Mass329.98
IUPAC Name1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
SMILESCc1nc(-c2cccc(NS(=O)(=O)CBr)c2)n[nH]1
InChIInChI=1S/C10H11BrN4O2S/c1-7-12-10(14-13-7)8-3-2-4-9(5-8)15-18(16,17)6-11/h2-5,15H,6H2,1H3,(H,12,13,14)
InChIKeyTVNLQPSODNKEGW-UHFFFAOYSA-N
XLogP1.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide (CID 83092793) is 1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide is Cc1nc(-c2cccc(NS(=O)(=O)CBr)c2)n[nH]1.
What is the InChIKey of 1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide?
The InChIKey is TVNLQPSODNKEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2S/c1-7-12-10(14-13-7)8-3-2-4-9(5-8)15-18(16,17)6-11/h2-5,15H,6H2,1H3,(H,12,13,14).
What are the key properties of 1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide?
1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide has a molecular weight of 331.20 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 83092793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).