N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide

C16H13BrN4O — CID 9245913

IUPACN-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2n[nH]c(-c3ccccc3Br)n2)c1
InChIInChI=1S/C16H13BrN4O/c1-10-5-4-6-11(9-10)15(22)19-16-18-14(20-21-16)12-7-2-3-8-13(12)17/h2-9H,1H3,(H2,18,19,20,21,22)
InChIKeyBBDWNENTDAJOTJ-UHFFFAOYSA-N
MW357.21 g/mol
LogP3.79
Rot. Bonds3

About N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide

N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide (PubChem CID 9245913) has the molecular formula C16H13BrN4O and a molecular weight of 357.21 g/mol. Its IUPAC name is N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide
PubChem CID9245913
Molecular FormulaC16H13BrN4O
Molecular Weight357.21 g/mol
Exact Mass356.03
IUPAC NameN-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2n[nH]c(-c3ccccc3Br)n2)c1
InChIInChI=1S/C16H13BrN4O/c1-10-5-4-6-11(9-10)15(22)19-16-18-14(20-21-16)12-7-2-3-8-13(12)17/h2-9H,1H3,(H2,18,19,20,21,22)
InChIKeyBBDWNENTDAJOTJ-UHFFFAOYSA-N
XLogP3.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide
CID 9245949
N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]naphthalene-2-carboxamide
CID 9247075
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 41187925
2,6-dichloro-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 78878372
4-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 86992065
3-chloro-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzamide
CID 17410284
5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 60514549
N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-fluorophenoxy)acetamide
CID 9245931
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 1048657
4-bromo-3-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 112705907
N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 55851335
3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 60514504

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide?
The IUPAC name of N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide (CID 9245913) is N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2n[nH]c(-c3ccccc3Br)n2)c1.
What is the InChIKey of N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide?
The InChIKey is BBDWNENTDAJOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O/c1-10-5-4-6-11(9-10)15(22)19-16-18-14(20-21-16)12-7-2-3-8-13(12)17/h2-9H,1H3,(H2,18,19,20,21,22).
What are the key properties of N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide?
N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide has a molecular weight of 357.21 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide is sourced from PubChem (CID 9245913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).