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

C9H7BrClN3 — CID 103084158

IUPAC3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole
SMILESCc1cc(Br)ccc1-c1n[nH]c(Cl)n1
InChIInChI=1S/C9H7BrClN3/c1-5-4-6(10)2-3-7(5)8-12-9(11)14-13-8/h2-4H,1H3,(H,12,13,14)
InChIKeyOFSACVZPKOITIH-UHFFFAOYSA-N
MW272.53 g/mol
LogP3.20
Rot. Bonds1

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

3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole (PubChem CID 103084158) has the molecular formula C9H7BrClN3 and a molecular weight of 272.53 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole
PubChem CID103084158
Molecular FormulaC9H7BrClN3
Molecular Weight272.53 g/mol
Exact Mass270.95
IUPAC Name3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole
SMILESCc1cc(Br)ccc1-c1n[nH]c(Cl)n1
InChIInChI=1S/C9H7BrClN3/c1-5-4-6(10)2-3-7(5)8-12-9(11)14-13-8/h2-4H,1H3,(H,12,13,14)
InChIKeyOFSACVZPKOITIH-UHFFFAOYSA-N
XLogP3.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]methanol
CID 103084180
2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 103083999
2-(4-bromo-2-methylphenyl)-4,6-dichloro-5-iodopyrimidine
CID 103083583
3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389362
2-(4-bromo-2-methylphenyl)-4,6-dichloro-5-propylpyrimidine
CID 103083580
5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 61279545
2-(4-bromo-2-methylphenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 103083572
5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole
CID 104791073
3-(5-bromo-2-chlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 61278949
5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole
CID 112571812
3-(4-bromo-2-methylphenyl)-1,2,4-thiadiazol-5-amine
CID 103083523
2-(4-bromo-2-methylphenyl)-5,6-dimethyl-1H-benzimidazole
CID 63399315

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole (CID 103084158) is 3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole is Cc1cc(Br)ccc1-c1n[nH]c(Cl)n1.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole?
The InChIKey is OFSACVZPKOITIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3/c1-5-4-6(10)2-3-7(5)8-12-9(11)14-13-8/h2-4H,1H3,(H,12,13,14).
What are the key properties of 3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole?
3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole has a molecular weight of 272.53 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole is sourced from PubChem (CID 103084158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).