3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide

C10H8Br2N4O4S — CID 19739624

IUPAC3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCn1c(Br)nn(C(=O)NS(=O)(=O)c2ccccc2Br)c1=O
InChIInChI=1S/C10H8Br2N4O4S/c1-15-8(12)13-16(10(15)18)9(17)14-21(19,20)7-5-3-2-4-6(7)11/h2-5H,1H3,(H,14,17)
InChIKeyXMMBOQQLYQBYBC-UHFFFAOYSA-N
MW440.07 g/mol
LogP1.05
Rot. Bonds2

About 3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide

3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide (PubChem CID 19739624) has the molecular formula C10H8Br2N4O4S and a molecular weight of 440.07 g/mol. Its IUPAC name is 3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide
PubChem CID19739624
Molecular FormulaC10H8Br2N4O4S
Molecular Weight440.07 g/mol
Exact Mass437.86
IUPAC Name3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCn1c(Br)nn(C(=O)NS(=O)(=O)c2ccccc2Br)c1=O
InChIInChI=1S/C10H8Br2N4O4S/c1-15-8(12)13-16(10(15)18)9(17)14-21(19,20)7-5-3-2-4-6(7)11/h2-5H,1H3,(H,14,17)
InChIKeyXMMBOQQLYQBYBC-UHFFFAOYSA-N
XLogP1.05
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.07
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide (CID 19739624) is 3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide is Cn1c(Br)nn(C(=O)NS(=O)(=O)c2ccccc2Br)c1=O.
What is the InChIKey of 3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide?
The InChIKey is XMMBOQQLYQBYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N4O4S/c1-15-8(12)13-16(10(15)18)9(17)14-21(19,20)7-5-3-2-4-6(7)11/h2-5H,1H3,(H,14,17).
What are the key properties of 3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide?
3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide has a molecular weight of 440.07 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 19739624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).