1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole

C9H6Cl2FN3 — CID 62401748

IUPAC1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole
SMILESFc1cc(Cl)ccc1-n1cc(CCl)nn1
InChIInChI=1S/C9H6Cl2FN3/c10-4-7-5-15(14-13-7)9-2-1-6(11)3-8(9)12/h1-3,5H,4H2
InChIKeyPBTGXOLPTNPSKF-UHFFFAOYSA-N
MW246.07 g/mol
LogP2.80
Rot. Bonds2

About 1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole

1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole (PubChem CID 62401748) has the molecular formula C9H6Cl2FN3 and a molecular weight of 246.07 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole
PubChem CID62401748
Molecular FormulaC9H6Cl2FN3
Molecular Weight246.07 g/mol
Exact Mass244.99
IUPAC Name1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole
SMILESFc1cc(Cl)ccc1-n1cc(CCl)nn1
InChIInChI=1S/C9H6Cl2FN3/c10-4-7-5-15(14-13-7)9-2-1-6(11)3-8(9)12/h1-3,5H,4H2
InChIKeyPBTGXOLPTNPSKF-UHFFFAOYSA-N
XLogP2.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.07
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole (CID 62401748) is 1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole is Fc1cc(Cl)ccc1-n1cc(CCl)nn1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole?
The InChIKey is PBTGXOLPTNPSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2FN3/c10-4-7-5-15(14-13-7)9-2-1-6(11)3-8(9)12/h1-3,5H,4H2.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole?
1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole has a molecular weight of 246.07 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole is sourced from PubChem (CID 62401748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).