3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole

C7H8ClF4N3 — CID 106291258

IUPAC3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole
SMILESCCc1nnc(Cl)n1CC(F)(F)C(F)F
InChIInChI=1S/C7H8ClF4N3/c1-2-4-13-14-6(8)15(4)3-7(11,12)5(9)10/h5H,2-3H2,1H3
InChIKeyPLLBCXGYJDEWAQ-UHFFFAOYSA-N
MW245.61 g/mol
LogP2.39
Rot. Bonds4

About 3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole

3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole (PubChem CID 106291258) has the molecular formula C7H8ClF4N3 and a molecular weight of 245.61 g/mol. Its IUPAC name is 3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole
PubChem CID106291258
Molecular FormulaC7H8ClF4N3
Molecular Weight245.61 g/mol
Exact Mass245.03
IUPAC Name3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole
SMILESCCc1nnc(Cl)n1CC(F)(F)C(F)F
InChIInChI=1S/C7H8ClF4N3/c1-2-4-13-14-6(8)15(4)3-7(11,12)5(9)10/h5H,2-3H2,1H3
InChIKeyPLLBCXGYJDEWAQ-UHFFFAOYSA-N
XLogP2.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.61
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23462274
3-tert-butyl-5-chloro-4-methyl-4H-1,2,4-triazole
CID 63383807
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
3-chloro-4-cyclopropyl-5-methyl-4H-1,2,4-triazole
CID 63384788
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
3,4-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 20597165
1-(3-Fluoropropyl)-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 85946582
4-Propan-2-yl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811635
3-(chloromethyl)-5-ethyl-4-methyl-4H-1,2,4-triazole
CID 23462226
1-[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol
CID 57131925
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole (CID 106291258) is 3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole is CCc1nnc(Cl)n1CC(F)(F)C(F)F.
What is the InChIKey of 3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole?
The InChIKey is PLLBCXGYJDEWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF4N3/c1-2-4-13-14-6(8)15(4)3-7(11,12)5(9)10/h5H,2-3H2,1H3.
What are the key properties of 3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole?
3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole has a molecular weight of 245.61 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 106291258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).