2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole

C8H11Cl5FN3 — CID 87803333

IUPAC2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl5FN3/c1-2-3-4-17-6(16(14)5-15-17)7(9,10)8(11,12)13/h5-6H,2-4H2,1H3
InChIKeyPGQPKNMHYHVUQY-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.10
Rot. Bonds4

About 2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole

2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (PubChem CID 87803333) has the molecular formula C8H11Cl5FN3 and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
PubChem CID87803333
Molecular FormulaC8H11Cl5FN3
Molecular Weight345.46 g/mol
Exact Mass342.94
IUPAC Name2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl5FN3/c1-2-3-4-17-6(16(14)5-15-17)7(9,10)8(11,12)13/h5-6H,2-4H2,1H3
InChIKeyPGQPKNMHYHVUQY-UHFFFAOYSA-N
XLogP4.10
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (CID 87803333) is 2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is CCCCN1N=CN(F)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The InChIKey is PGQPKNMHYHVUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl5FN3/c1-2-3-4-17-6(16(14)5-15-17)7(9,10)8(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of 2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole has a molecular weight of 345.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87803333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).