N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide

C11H10BrClN4O — CID 104725016

IUPACN-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cc(Cl)c(C)cc2Br)n[nH]1
InChIInChI=1S/C11H10BrClN4O/c1-5-3-7(12)9(4-8(5)13)15-11(18)10-14-6(2)16-17-10/h3-4H,1-2H3,(H,15,18)(H,14,16,17)
InChIKeyRXIUIXDAPOGURM-UHFFFAOYSA-N
MW329.59 g/mol
LogP3.09
Rot. Bonds2

About N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide

N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 104725016) has the molecular formula C11H10BrClN4O and a molecular weight of 329.59 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID104725016
Molecular FormulaC11H10BrClN4O
Molecular Weight329.59 g/mol
Exact Mass327.97
IUPAC NameN-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cc(Cl)c(C)cc2Br)n[nH]1
InChIInChI=1S/C11H10BrClN4O/c1-5-3-7(12)9(4-8(5)13)15-11(18)10-14-6(2)16-17-10/h3-4H,1-2H3,(H,15,18)(H,14,16,17)
InChIKeyRXIUIXDAPOGURM-UHFFFAOYSA-N
XLogP3.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-5-fluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 107530898
N-(2-bromo-5-chloro-4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 104724206
N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 107629560
N-(2-bromo-5-chloro-4-methylphenyl)-3,6-dichloropyridine-2-carboxamide
CID 104723154
N-(2-bromo-5-chloro-4-methylphenyl)pyridine-2-carboxamide
CID 113445582
N-(2-bromo-5-chloro-4-methylphenyl)pyridine-4-carboxamide
CID 104723857
N-(2,5-difluoro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 103587049
N-(2-bromo-5-chloro-4-methylphenyl)-2,5-dichloropyridine-4-carboxamide
CID 114918857
N-(2-bromo-5-chloro-4-methylphenyl)-2,4-dimethylbenzamide
CID 104724000
5-amino-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 113445673
3-bromo-N-(2-bromo-5-chloro-4-methylphenyl)thiophene-2-carboxamide
CID 104723934
N-(2-bromo-5-chloro-4-methylphenyl)-3-methylthiophene-2-carboxamide
CID 104723964

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide (CID 104725016) is N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2cc(Cl)c(C)cc2Br)n[nH]1.
What is the InChIKey of N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is RXIUIXDAPOGURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN4O/c1-5-3-7(12)9(4-8(5)13)15-11(18)10-14-6(2)16-17-10/h3-4H,1-2H3,(H,15,18)(H,14,16,17).
What are the key properties of N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide?
N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 329.59 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chloro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 104725016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).