3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole

C9H7BrClN3 — CID 43805700

IUPAC3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(-c2ccc(Br)cc2Cl)n[nH]1
InChIInChI=1S/C9H7BrClN3/c1-5-12-9(14-13-5)7-3-2-6(10)4-8(7)11/h2-4H,1H3,(H,12,13,14)
InChIKeyWPYPETXIJOAIIL-UHFFFAOYSA-N
MW272.53 g/mol
LogP3.20
Rot. Bonds1

About 3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole

3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 43805700) has the molecular formula C9H7BrClN3 and a molecular weight of 272.53 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole
PubChem CID43805700
Molecular FormulaC9H7BrClN3
Molecular Weight272.53 g/mol
Exact Mass270.95
IUPAC Name3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(-c2ccc(Br)cc2Cl)n[nH]1
InChIInChI=1S/C9H7BrClN3/c1-5-12-9(14-13-5)7-3-2-6(10)4-8(7)11/h2-4H,1H3,(H,12,13,14)
InChIKeyWPYPETXIJOAIIL-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole (CID 43805700) is 3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole is Cc1nc(-c2ccc(Br)cc2Cl)n[nH]1.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is WPYPETXIJOAIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3/c1-5-12-9(14-13-5)7-3-2-6(10)4-8(7)11/h2-4H,1H3,(H,12,13,14).
What are the key properties of 3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole?
3-(4-bromo-2-chlorophenyl)-5-methyl-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-chlorophenyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 43805700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).