1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide

C17H15BrN4OS — CID 22516280

IUPAC1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2nnn(-c3ccccc3Br)c2C)c1
InChIInChI=1S/C17H15BrN4OS/c1-11-16(17(23)19-12-6-5-7-13(10-12)24-2)20-21-22(11)15-9-4-3-8-14(15)18/h3-10H,1-2H3,(H,19,23)
InChIKeyBAONJCFJCMEEGR-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.31
Rot. Bonds4

About 1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide

1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide (PubChem CID 22516280) has the molecular formula C17H15BrN4OS and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide
PubChem CID22516280
Molecular FormulaC17H15BrN4OS
Molecular Weight403.31 g/mol
Exact Mass402.01
IUPAC Name1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2nnn(-c3ccccc3Br)c2C)c1
InChIInChI=1S/C17H15BrN4OS/c1-11-16(17(23)19-12-6-5-7-13(10-12)24-2)20-21-22(11)15-9-4-3-8-14(15)18/h3-10H,1-2H3,(H,19,23)
InChIKeyBAONJCFJCMEEGR-UHFFFAOYSA-N
XLogP4.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluorophenyl)-5-methyl-N-phenyltriazole-4-carboxamide
CID 2137590
N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53335143
5-methyl-1-naphthalen-1-yl-N-phenyltriazole-4-carboxamide
CID 3053676
N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53335146
N-(3-chlorophenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 2141172
ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16648450
2-bromo-5-methyl-N-(3-methylsulfanylphenyl)benzamide
CID 80959344
methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
CID 15944111
2,5-dibromo-N-(3-methylsulfanylphenyl)benzamide
CID 1020120
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[3-(methylcarbamoyl)phenyl]triazole-4-carboxamide
CID 99696829
N-[3-[(1R)-1-hydroxyethyl]phenyl]-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27261932
N-(3-chloro-4-fluorophenyl)-1-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 22516202

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide (CID 22516280) is 1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide is CSc1cccc(NC(=O)c2nnn(-c3ccccc3Br)c2C)c1.
What is the InChIKey of 1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide?
The InChIKey is BAONJCFJCMEEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS/c1-11-16(17(23)19-12-6-5-7-13(10-12)24-2)20-21-22(11)15-9-4-3-8-14(15)18/h3-10H,1-2H3,(H,19,23).
What are the key properties of 1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide?
1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide has a molecular weight of 403.31 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 22516280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).