4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole

C10H7BrF3N3 — CID 81449682

IUPAC4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole
SMILESCC(Br)c1cn(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C10H7BrF3N3/c1-5(11)9-4-17(16-15-9)6-2-7(12)10(14)8(13)3-6/h2-5H,1H3
InChIKeyFLAZEQGHXUTWCZ-UHFFFAOYSA-N
MW306.09 g/mol
LogP3.14
Rot. Bonds2

About 4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole

4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole (PubChem CID 81449682) has the molecular formula C10H7BrF3N3 and a molecular weight of 306.09 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole
PubChem CID81449682
Molecular FormulaC10H7BrF3N3
Molecular Weight306.09 g/mol
Exact Mass304.98
IUPAC Name4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole
SMILESCC(Br)c1cn(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C10H7BrF3N3/c1-5(11)9-4-17(16-15-9)6-2-7(12)10(14)8(13)3-6/h2-5H,1H3
InChIKeyFLAZEQGHXUTWCZ-UHFFFAOYSA-N
XLogP3.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.09
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole (CID 81449682) is 4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole is CC(Br)c1cn(-c2cc(F)c(F)c(F)c2)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole?
The InChIKey is FLAZEQGHXUTWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3/c1-5(11)9-4-17(16-15-9)6-2-7(12)10(14)8(13)3-6/h2-5H,1H3.
What are the key properties of 4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole?
4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole has a molecular weight of 306.09 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole is sourced from PubChem (CID 81449682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).