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

C10H7BrF3N3 — CID 166607586

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2cc(Br)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C10H7BrF3N3/c1-6-15-5-17(16-6)9-3-7(10(12,13)14)2-8(11)4-9/h2-5H,1H3
InChIKeyNNTYAAQILWEMCA-UHFFFAOYSA-N
MW306.09 g/mol
LogP3.36
Rot. Bonds1

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

1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole (PubChem CID 166607586) has the molecular formula C10H7BrF3N3 and a molecular weight of 306.09 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole
PubChem CID166607586
Molecular FormulaC10H7BrF3N3
Molecular Weight306.09 g/mol
Exact Mass304.98
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2cc(Br)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C10H7BrF3N3/c1-6-15-5-17(16-6)9-3-7(10(12,13)14)2-8(11)4-9/h2-5H,1H3
InChIKeyNNTYAAQILWEMCA-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole (CID 166607586) is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole is Cc1ncn(-c2cc(Br)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole?
The InChIKey is NNTYAAQILWEMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3/c1-6-15-5-17(16-6)9-3-7(10(12,13)14)2-8(11)4-9/h2-5H,1H3.
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole?
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole has a molecular weight of 306.09 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methyl-1,2,4-triazole is sourced from PubChem (CID 166607586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).