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

C7H9Cl5FN3 — CID 87803940

IUPAC4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl5FN3/c1-4(2)16-5(15(13)3-14-16)6(8,9)7(10,11)12/h3-5H,1-2H3
InChIKeyHTOIWYHLBGMDET-UHFFFAOYSA-N
MW331.43 g/mol
LogP3.71
Rot. Bonds2

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

4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole (PubChem CID 87803940) has the molecular formula C7H9Cl5FN3 and a molecular weight of 331.43 g/mol. Its IUPAC name is 4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole
PubChem CID87803940
Molecular FormulaC7H9Cl5FN3
Molecular Weight331.43 g/mol
Exact Mass328.92
IUPAC Name4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl5FN3/c1-4(2)16-5(15(13)3-14-16)6(8,9)7(10,11)12/h3-5H,1-2H3
InChIKeyHTOIWYHLBGMDET-UHFFFAOYSA-N
XLogP3.71
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.71
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 4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The IUPAC name of 4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole (CID 87803940) is 4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole.
What is the SMILES notation for 4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The canonical SMILES for 4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole is CC(C)N1N=CN(F)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The InChIKey is HTOIWYHLBGMDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl5FN3/c1-4(2)16-5(15(13)3-14-16)6(8,9)7(10,11)12/h3-5H,1-2H3.
What are the key properties of 4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole has a molecular weight of 331.43 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole is sourced from PubChem (CID 87803940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).