4-(3-bromophenyl)-1-(difluoromethyl)triazole

C9H6BrF2N3 — CID 154667950

IUPAC4-(3-bromophenyl)-1-(difluoromethyl)triazole
SMILESFC(F)n1cc(-c2cccc(Br)c2)nn1
InChIInChI=1S/C9H6BrF2N3/c10-7-3-1-2-6(4-7)8-5-15(9(11)12)14-13-8/h1-5,9H
InChIKeyWKMXZGGPNBVVOV-UHFFFAOYSA-N
MW274.07 g/mol
LogP3.10
Rot. Bonds2

About 4-(3-bromophenyl)-1-(difluoromethyl)triazole

4-(3-bromophenyl)-1-(difluoromethyl)triazole (PubChem CID 154667950) has the molecular formula C9H6BrF2N3 and a molecular weight of 274.07 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1-(difluoromethyl)triazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-1-(difluoromethyl)triazole
PubChem CID154667950
Molecular FormulaC9H6BrF2N3
Molecular Weight274.07 g/mol
Exact Mass272.97
IUPAC Name4-(3-bromophenyl)-1-(difluoromethyl)triazole
SMILESFC(F)n1cc(-c2cccc(Br)c2)nn1
InChIInChI=1S/C9H6BrF2N3/c10-7-3-1-2-6(4-7)8-5-15(9(11)12)14-13-8/h1-5,9H
InChIKeyWKMXZGGPNBVVOV-UHFFFAOYSA-N
XLogP3.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-1-(difluoromethyl)triazole?
The IUPAC name of 4-(3-bromophenyl)-1-(difluoromethyl)triazole (CID 154667950) is 4-(3-bromophenyl)-1-(difluoromethyl)triazole.
What is the SMILES notation for 4-(3-bromophenyl)-1-(difluoromethyl)triazole?
The canonical SMILES for 4-(3-bromophenyl)-1-(difluoromethyl)triazole is FC(F)n1cc(-c2cccc(Br)c2)nn1.
What is the InChIKey of 4-(3-bromophenyl)-1-(difluoromethyl)triazole?
The InChIKey is WKMXZGGPNBVVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N3/c10-7-3-1-2-6(4-7)8-5-15(9(11)12)14-13-8/h1-5,9H.
What are the key properties of 4-(3-bromophenyl)-1-(difluoromethyl)triazole?
4-(3-bromophenyl)-1-(difluoromethyl)triazole has a molecular weight of 274.07 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-1-(difluoromethyl)triazole is sourced from PubChem (CID 154667950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).