1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide

C17H14BrClN4O — CID 60527351

IUPAC1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(-c3cccc(Br)c3)c2C)c(Cl)c1
InChIInChI=1S/C17H14BrClN4O/c1-10-6-7-15(14(19)8-10)20-17(24)16-11(2)23(22-21-16)13-5-3-4-12(18)9-13/h3-9H,1-2H3,(H,20,24)
InChIKeyXVGVXXDICVWMCQ-UHFFFAOYSA-N
MW405.68 g/mol
LogP4.55
Rot. Bonds3

About 1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide

1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 60527351) has the molecular formula C17H14BrClN4O and a molecular weight of 405.68 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID60527351
Molecular FormulaC17H14BrClN4O
Molecular Weight405.68 g/mol
Exact Mass404.00
IUPAC Name1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(-c3cccc(Br)c3)c2C)c(Cl)c1
InChIInChI=1S/C17H14BrClN4O/c1-10-6-7-15(14(19)8-10)20-17(24)16-11(2)23(22-21-16)13-5-3-4-12(18)9-13/h3-9H,1-2H3,(H,20,24)
InChIKeyXVGVXXDICVWMCQ-UHFFFAOYSA-N
XLogP4.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.68
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 99813025
1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
CID 47299654
N-(2,4-dimethylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide
CID 2150249
1-(3-bromophenyl)-5-methyl-N-(3-methyl-2-pyridinyl)triazole-4-carboxamide
CID 55870754
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 55876130
1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55875233
N-(2,4-dimethylphenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150262
1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide
CID 56571557
N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365946
N-(2,5-dimethylphenyl)-1-(3-ethylphenyl)-5-methyltriazole-4-carboxamide
CID 22516245
1-(3-bromophenyl)-N-(dicyclopropylmethyl)-5-methyltriazole-4-carboxamide
CID 87024267

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide (CID 60527351) is 1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(-c3cccc(Br)c3)c2C)c(Cl)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is XVGVXXDICVWMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4O/c1-10-6-7-15(14(19)8-10)20-17(24)16-11(2)23(22-21-16)13-5-3-4-12(18)9-13/h3-9H,1-2H3,(H,20,24).
What are the key properties of 1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 405.68 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 60527351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).