5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole

C14H8ClF2N3 — CID 134343051

IUPAC5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole
SMILESFc1ccc(Cl)c(F)c1-c1cnnn1-c1ccccc1
InChIInChI=1S/C14H8ClF2N3/c15-10-6-7-11(16)13(14(10)17)12-8-18-19-20(12)9-4-2-1-3-5-9/h1-8H
InChIKeyJIOGMIVSBPJSGF-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.87
Rot. Bonds2

About 5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole

5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole (PubChem CID 134343051) has the molecular formula C14H8ClF2N3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole.

Molecular Properties

Compound Name5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole
PubChem CID134343051
Molecular FormulaC14H8ClF2N3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole
SMILESFc1ccc(Cl)c(F)c1-c1cnnn1-c1ccccc1
InChIInChI=1S/C14H8ClF2N3/c15-10-6-7-11(16)13(14(10)17)12-8-18-19-20(12)9-4-2-1-3-5-9/h1-8H
InChIKeyJIOGMIVSBPJSGF-UHFFFAOYSA-N
XLogP3.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole?
The IUPAC name of 5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole (CID 134343051) is 5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole.
What is the SMILES notation for 5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole?
The canonical SMILES for 5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole is Fc1ccc(Cl)c(F)c1-c1cnnn1-c1ccccc1.
What is the InChIKey of 5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole?
The InChIKey is JIOGMIVSBPJSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2N3/c15-10-6-7-11(16)13(14(10)17)12-8-18-19-20(12)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole?
5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole has a molecular weight of 291.69 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2,6-difluorophenyl)-1-phenyltriazole is sourced from PubChem (CID 134343051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).