3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole

C15H9Br2F2N3 — CID 170665128

IUPAC3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(Br)c(F)c2)nnc1-c1ccc(Br)c(F)c1
InChIInChI=1S/C15H9Br2F2N3/c1-22-14(8-2-4-10(16)12(18)6-8)20-21-15(22)9-3-5-11(17)13(19)7-9/h2-7H,1H3
InChIKeyDWCSOXKQQUSXRD-UHFFFAOYSA-N
MW429.06 g/mol
LogP4.95
Rot. Bonds2

About 3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole

3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 170665128) has the molecular formula C15H9Br2F2N3 and a molecular weight of 429.06 g/mol. Its IUPAC name is 3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole
PubChem CID170665128
Molecular FormulaC15H9Br2F2N3
Molecular Weight429.06 g/mol
Exact Mass426.91
IUPAC Name3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(Br)c(F)c2)nnc1-c1ccc(Br)c(F)c1
InChIInChI=1S/C15H9Br2F2N3/c1-22-14(8-2-4-10(16)12(18)6-8)20-21-15(22)9-3-5-11(17)13(19)7-9/h2-7H,1H3
InChIKeyDWCSOXKQQUSXRD-UHFFFAOYSA-N
XLogP4.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.06
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole (CID 170665128) is 3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole is Cn1c(-c2ccc(Br)c(F)c2)nnc1-c1ccc(Br)c(F)c1.
What is the InChIKey of 3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is DWCSOXKQQUSXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2F2N3/c1-22-14(8-2-4-10(16)12(18)6-8)20-21-15(22)9-3-5-11(17)13(19)7-9/h2-7H,1H3.
What are the key properties of 3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole?
3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 429.06 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 170665128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).