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

C10H7BrF3N3 — CID 107333763

IUPAC3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H7BrF3N3/c1-17-5-15-16-9(17)7-3-2-6(11)4-8(7)10(12,13)14/h2-5H,1H3
InChIKeyJPPITIQMYTVWQP-UHFFFAOYSA-N
MW306.09 g/mol
LogP3.26
Rot. Bonds1

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

3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole (PubChem CID 107333763) has the molecular formula C10H7BrF3N3 and a molecular weight of 306.09 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole
PubChem CID107333763
Molecular FormulaC10H7BrF3N3
Molecular Weight306.09 g/mol
Exact Mass304.98
IUPAC Name3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H7BrF3N3/c1-17-5-15-16-9(17)7-3-2-6(11)4-8(7)10(12,13)14/h2-5H,1H3
InChIKeyJPPITIQMYTVWQP-UHFFFAOYSA-N
XLogP3.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.09
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 65484192
3-(4-bromophenyl)-4-methyl-1,2,4-triazole
CID 79014882
3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole
CID 115395337
4-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1,3,5-triazin-2-amine
CID 63868448
3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole
CID 170271118
2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole
CID 166556821
4-bromo-1-(4-fluorophenyl)-2-(trifluoromethyl)benzene
CID 164893029
5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid
CID 166558008
4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole
CID 65485777
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]ethanol
CID 62498917
5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde
CID 60792719
4-bromo-1-(4-methoxyphenyl)-2-(trifluoromethyl)benzene
CID 164894616

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole (CID 107333763) is 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole is Cn1cnnc1-c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole?
The InChIKey is JPPITIQMYTVWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3/c1-17-5-15-16-9(17)7-3-2-6(11)4-8(7)10(12,13)14/h2-5H,1H3.
What are the key properties of 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole?
3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole has a molecular weight of 306.09 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 107333763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).