1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole

C13H20F5N3 — CID 87804159

IUPAC1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole
SMILESCCCCCCn1nnc(C(F)(F)C(F)(F)F)c1CCC
InChIInChI=1S/C13H20F5N3/c1-3-5-6-7-9-21-10(8-4-2)11(19-20-21)12(14,15)13(16,17)18/h3-9H2,1-2H3
InChIKeyYPHYVSNLDVUCFU-UHFFFAOYSA-N
MW313.31 g/mol
LogP4.47
Rot. Bonds8

About 1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole

1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole (PubChem CID 87804159) has the molecular formula C13H20F5N3 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole.

Molecular Properties

Compound Name1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole
PubChem CID87804159
Molecular FormulaC13H20F5N3
Molecular Weight313.31 g/mol
Exact Mass313.16
IUPAC Name1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole
SMILESCCCCCCn1nnc(C(F)(F)C(F)(F)F)c1CCC
InChIInChI=1S/C13H20F5N3/c1-3-5-6-7-9-21-10(8-4-2)11(19-20-21)12(14,15)13(16,17)18/h3-9H2,1-2H3
InChIKeyYPHYVSNLDVUCFU-UHFFFAOYSA-N
XLogP4.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole?
The IUPAC name of 1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole (CID 87804159) is 1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole.
What is the SMILES notation for 1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole?
The canonical SMILES for 1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole is CCCCCCn1nnc(C(F)(F)C(F)(F)F)c1CCC.
What is the InChIKey of 1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole?
The InChIKey is YPHYVSNLDVUCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F5N3/c1-3-5-6-7-9-21-10(8-4-2)11(19-20-21)12(14,15)13(16,17)18/h3-9H2,1-2H3.
What are the key properties of 1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole?
1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole has a molecular weight of 313.31 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole is sourced from PubChem (CID 87804159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).