1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole

C15H9BrF3N3 — CID 166399483

IUPAC1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
SMILESCc1nc(-c2cc(F)c(F)c(F)c2)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H9BrF3N3/c1-8-20-15(9-5-12(17)14(19)13(18)6-9)22(21-8)11-4-2-3-10(16)7-11/h2-7H,1H3
InChIKeyIDXIRFCYZKYARX-UHFFFAOYSA-N
MW368.16 g/mol
LogP4.42
Rot. Bonds2

About 1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole

1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole (PubChem CID 166399483) has the molecular formula C15H9BrF3N3 and a molecular weight of 368.16 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
PubChem CID166399483
Molecular FormulaC15H9BrF3N3
Molecular Weight368.16 g/mol
Exact Mass366.99
IUPAC Name1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
SMILESCc1nc(-c2cc(F)c(F)c(F)c2)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H9BrF3N3/c1-8-20-15(9-5-12(17)14(19)13(18)6-9)22(21-8)11-4-2-3-10(16)7-11/h2-7H,1H3
InChIKeyIDXIRFCYZKYARX-UHFFFAOYSA-N
XLogP4.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole?
The IUPAC name of 1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole (CID 166399483) is 1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole is Cc1nc(-c2cc(F)c(F)c(F)c2)n(-c2cccc(Br)c2)n1.
What is the InChIKey of 1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole?
The InChIKey is IDXIRFCYZKYARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3/c1-8-20-15(9-5-12(17)14(19)13(18)6-9)22(21-8)11-4-2-3-10(16)7-11/h2-7H,1H3.
What are the key properties of 1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole?
1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole has a molecular weight of 368.16 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 166399483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).