4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole

C6H8ClF2N3 — CID 62401424

IUPAC4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole
SMILESFC(F)Cn1cc(CCCl)nn1
InChIInChI=1S/C6H8ClF2N3/c7-2-1-5-3-12(11-10-5)4-6(8)9/h3,6H,1-2,4H2
InChIKeyJVZUYTPYNNFXSW-UHFFFAOYSA-N
MW195.60 g/mol
LogP1.32
Rot. Bonds4

About 4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole

4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole (PubChem CID 62401424) has the molecular formula C6H8ClF2N3 and a molecular weight of 195.60 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole
PubChem CID62401424
Molecular FormulaC6H8ClF2N3
Molecular Weight195.60 g/mol
Exact Mass195.04
IUPAC Name4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole
SMILESFC(F)Cn1cc(CCCl)nn1
InChIInChI=1S/C6H8ClF2N3/c7-2-1-5-3-12(11-10-5)4-6(8)9/h3,6H,1-2,4H2
InChIKeyJVZUYTPYNNFXSW-UHFFFAOYSA-N
XLogP1.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 51.32
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 4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole (CID 62401424) is 4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole is FC(F)Cn1cc(CCCl)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole?
The InChIKey is JVZUYTPYNNFXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF2N3/c7-2-1-5-3-12(11-10-5)4-6(8)9/h3,6H,1-2,4H2.
What are the key properties of 4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole?
4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole has a molecular weight of 195.60 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(2,2-difluoroethyl)triazole is sourced from PubChem (CID 62401424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).