1-(3,4,5-trichlorophenyl)triazole

C8H4Cl3N3 — CID 151080671

IUPAC1-(3,4,5-trichlorophenyl)triazole
SMILESClc1cc(-n2ccnn2)cc(Cl)c1Cl
InChIInChI=1S/C8H4Cl3N3/c9-6-3-5(4-7(10)8(6)11)14-2-1-12-13-14/h1-4H
InChIKeyMKBAHMVZOLEJGS-UHFFFAOYSA-N
MW248.50 g/mol
LogP3.23
Rot. Bonds1

About 1-(3,4,5-trichlorophenyl)triazole

1-(3,4,5-trichlorophenyl)triazole (PubChem CID 151080671) has the molecular formula C8H4Cl3N3 and a molecular weight of 248.50 g/mol. Its IUPAC name is 1-(3,4,5-trichlorophenyl)triazole.

Molecular Properties

Compound Name1-(3,4,5-trichlorophenyl)triazole
PubChem CID151080671
Molecular FormulaC8H4Cl3N3
Molecular Weight248.50 g/mol
Exact Mass246.95
IUPAC Name1-(3,4,5-trichlorophenyl)triazole
SMILESClc1cc(-n2ccnn2)cc(Cl)c1Cl
InChIInChI=1S/C8H4Cl3N3/c9-6-3-5(4-7(10)8(6)11)14-2-1-12-13-14/h1-4H
InChIKeyMKBAHMVZOLEJGS-UHFFFAOYSA-N
XLogP3.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.50
LogP ≤ 53.23
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-(3,4,5-trichlorophenyl)triazole?
The IUPAC name of 1-(3,4,5-trichlorophenyl)triazole (CID 151080671) is 1-(3,4,5-trichlorophenyl)triazole.
What is the SMILES notation for 1-(3,4,5-trichlorophenyl)triazole?
The canonical SMILES for 1-(3,4,5-trichlorophenyl)triazole is Clc1cc(-n2ccnn2)cc(Cl)c1Cl.
What is the InChIKey of 1-(3,4,5-trichlorophenyl)triazole?
The InChIKey is MKBAHMVZOLEJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3N3/c9-6-3-5(4-7(10)8(6)11)14-2-1-12-13-14/h1-4H.
What are the key properties of 1-(3,4,5-trichlorophenyl)triazole?
1-(3,4,5-trichlorophenyl)triazole has a molecular weight of 248.50 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trichlorophenyl)triazole is sourced from PubChem (CID 151080671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).