4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole

C10H6BrClF3N3 — CID 63385282

IUPAC4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole
SMILESCc1nnc(Cl)n1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H6BrClF3N3/c1-5-16-17-9(12)18(5)8-3-2-6(11)4-7(8)10(13,14)15/h2-4H,1H3
InChIKeyIKLHVXAINYPUDV-UHFFFAOYSA-N
MW340.53 g/mol
LogP4.01
Rot. Bonds1

About 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole

4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole (PubChem CID 63385282) has the molecular formula C10H6BrClF3N3 and a molecular weight of 340.53 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole
PubChem CID63385282
Molecular FormulaC10H6BrClF3N3
Molecular Weight340.53 g/mol
Exact Mass338.94
IUPAC Name4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole
SMILESCc1nnc(Cl)n1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H6BrClF3N3/c1-5-16-17-9(12)18(5)8-3-2-6(11)4-7(8)10(13,14)15/h2-4H,1H3
InChIKeyIKLHVXAINYPUDV-UHFFFAOYSA-N
XLogP4.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole?
The IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole (CID 63385282) is 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole is Cc1nnc(Cl)n1-c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole?
The InChIKey is IKLHVXAINYPUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClF3N3/c1-5-16-17-9(12)18(5)8-3-2-6(11)4-7(8)10(13,14)15/h2-4H,1H3.
What are the key properties of 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole?
4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole has a molecular weight of 340.53 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-chloro-5-methyl-1,2,4-triazole is sourced from PubChem (CID 63385282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).