1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

C5H3ClF5N3 — CID 23149134

IUPAC1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)c1ncn(CCl)n1
InChIInChI=1S/C5H3ClF5N3/c6-1-14-2-12-3(13-14)4(7,8)5(9,10)11/h2H,1H2
InChIKeyOSNHFQFPJQPTJP-UHFFFAOYSA-N
MW235.54 g/mol
LogP2.13
Rot. Bonds2

About 1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (PubChem CID 23149134) has the molecular formula C5H3ClF5N3 and a molecular weight of 235.54 g/mol. Its IUPAC name is 1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
PubChem CID23149134
Molecular FormulaC5H3ClF5N3
Molecular Weight235.54 g/mol
Exact Mass234.99
IUPAC Name1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)c1ncn(CCl)n1
InChIInChI=1S/C5H3ClF5N3/c6-1-14-2-12-3(13-14)4(7,8)5(9,10)11/h2H,1H2
InChIKeyOSNHFQFPJQPTJP-UHFFFAOYSA-N
XLogP2.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.54
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The IUPAC name of 1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (CID 23149134) is 1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The canonical SMILES for 1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is FC(F)(F)C(F)(F)c1ncn(CCl)n1.
What is the InChIKey of 1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The InChIKey is OSNHFQFPJQPTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF5N3/c6-1-14-2-12-3(13-14)4(7,8)5(9,10)11/h2H,1H2.
What are the key properties of 1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole has a molecular weight of 235.54 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 23149134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).