1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol

C17H23ClFN3O — CID 155966337

IUPAC1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol
SMILESCCCCCC(O)c1nc(CCC)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H23ClFN3O/c1-3-5-6-8-15(23)17-20-16(7-4-2)21-22(17)12-9-10-14(19)13(18)11-12/h9-11,15,23H,3-8H2,1-2H3
InChIKeyAEUZJOYXSRINKM-UHFFFAOYSA-N
MW339.84 g/mol
LogP4.63
Rot. Bonds8

About 1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol

1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol (PubChem CID 155966337) has the molecular formula C17H23ClFN3O and a molecular weight of 339.84 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol
PubChem CID155966337
Molecular FormulaC17H23ClFN3O
Molecular Weight339.84 g/mol
Exact Mass339.15
IUPAC Name1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol
SMILESCCCCCC(O)c1nc(CCC)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H23ClFN3O/c1-3-5-6-8-15(23)17-20-16(7-4-2)21-22(17)12-9-10-14(19)13(18)11-12/h9-11,15,23H,3-8H2,1-2H3
InChIKeyAEUZJOYXSRINKM-UHFFFAOYSA-N
XLogP4.63
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol?
The IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol (CID 155966337) is 1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol.
What is the SMILES notation for 1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol?
The canonical SMILES for 1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol is CCCCCC(O)c1nc(CCC)nn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol?
The InChIKey is AEUZJOYXSRINKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O/c1-3-5-6-8-15(23)17-20-16(7-4-2)21-22(17)12-9-10-14(19)13(18)11-12/h9-11,15,23H,3-8H2,1-2H3.
What are the key properties of 1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol?
1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol has a molecular weight of 339.84 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol is sourced from PubChem (CID 155966337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).