5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole

C4H3ClF5N3 — CID 87804346

IUPAC5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)N1C=NNC1Cl
InChIInChI=1S/C4H3ClF5N3/c5-2-12-11-1-13(2)4(9,10)3(6,7)8/h1-2,12H
InChIKeyZLPFIBAIDLXNAS-UHFFFAOYSA-N
MW223.53 g/mol
LogP1.51
Rot. Bonds1

About 5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole

5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole (PubChem CID 87804346) has the molecular formula C4H3ClF5N3 and a molecular weight of 223.53 g/mol. Its IUPAC name is 5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole
PubChem CID87804346
Molecular FormulaC4H3ClF5N3
Molecular Weight223.53 g/mol
Exact Mass222.99
IUPAC Name5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)N1C=NNC1Cl
InChIInChI=1S/C4H3ClF5N3/c5-2-12-11-1-13(2)4(9,10)3(6,7)8/h1-2,12H
InChIKeyZLPFIBAIDLXNAS-UHFFFAOYSA-N
XLogP1.51
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.53
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole (CID 87804346) is 5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole is FC(F)(F)C(F)(F)N1C=NNC1Cl.
What is the InChIKey of 5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole?
The InChIKey is ZLPFIBAIDLXNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF5N3/c5-2-12-11-1-13(2)4(9,10)3(6,7)8/h1-2,12H.
What are the key properties of 5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole?
5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole has a molecular weight of 223.53 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 87804346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).