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

C6H5ClF5N3 — CID 87847907

IUPAC1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole
SMILESFCC(F)(F)C(F)(F)c1ncn(CCl)n1
InChIInChI=1S/C6H5ClF5N3/c7-2-15-3-13-4(14-15)6(11,12)5(9,10)1-8/h3H,1-2H2
InChIKeySWWHCDGMBYTCAK-UHFFFAOYSA-N
MW249.57 g/mol
LogP2.17
Rot. Bonds4

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

1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole (PubChem CID 87847907) has the molecular formula C6H5ClF5N3 and a molecular weight of 249.57 g/mol. Its IUPAC name is 1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole
PubChem CID87847907
Molecular FormulaC6H5ClF5N3
Molecular Weight249.57 g/mol
Exact Mass249.01
IUPAC Name1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole
SMILESFCC(F)(F)C(F)(F)c1ncn(CCl)n1
InChIInChI=1S/C6H5ClF5N3/c7-2-15-3-13-4(14-15)6(11,12)5(9,10)1-8/h3H,1-2H2
InChIKeySWWHCDGMBYTCAK-UHFFFAOYSA-N
XLogP2.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.57
LogP ≤ 52.17
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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Related Compounds

1-(Difluoromethyl)-3-methyl-1h-1,2,4-triazole
CID 89925217
1-(Difluoromethyl)-5-methyl-1h-1,2,4-triazole
CID 138392529
5-Methyl-1-(trifluoromethyl)-1,2,4-triazole
CID 150163375
1-(chloromethyl)-3-(pentafluoroethyl)-1H-1,2,4-triazole
CID 23149134
1-(chloromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 23149137
1-Methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 23149170
3-Tert-butyl-1-(difluoromethyl)-1,2,4-triazole
CID 58049405
3-(1,1-Difluoroethyl)-1-methyl-1,2,4-triazole
CID 59330590
3-(Difluoromethyl)-1-methyl-1H-1,2,4-triazole
CID 59330598
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,3-dimethyl-1,2,4-triazole
CID 59585176
3-(pentafluoropropyl)-1H-1,2,4-triazole 1-ylmethanol
CID 69472091
1-(chloromethyl)-3-(pentafluoropropyl)-1H-1,2,4-triazole
CID 86612678

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole?
The IUPAC name of 1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole (CID 87847907) is 1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole?
The canonical SMILES for 1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole is FCC(F)(F)C(F)(F)c1ncn(CCl)n1.
What is the InChIKey of 1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole?
The InChIKey is SWWHCDGMBYTCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF5N3/c7-2-15-3-13-4(14-15)6(11,12)5(9,10)1-8/h3H,1-2H2.
What are the key properties of 1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole?
1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole has a molecular weight of 249.57 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 87847907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).