2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol

C18H17ClFN3O — CID 67936220

IUPAC2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
SMILESCC(c1ccccc1F)C(O)(Cc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFN3O/c1-12(15-4-2-3-5-16(15)20)18(24,10-17-21-11-22-23-17)13-6-8-14(19)9-7-13/h2-9,11-12,24H,10H2,1H3,(H,21,22,23)
InChIKeyUYBPDSLPTHILTD-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.83
Rot. Bonds5

About 2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol

2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol (PubChem CID 67936220) has the molecular formula C18H17ClFN3O and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
PubChem CID67936220
Molecular FormulaC18H17ClFN3O
Molecular Weight345.81 g/mol
Exact Mass345.10
IUPAC Name2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
SMILESCC(c1ccccc1F)C(O)(Cc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFN3O/c1-12(15-4-2-3-5-16(15)20)18(24,10-17-21-11-22-23-17)13-6-8-14(19)9-7-13/h2-9,11-12,24H,10H2,1H3,(H,21,22,23)
InChIKeyUYBPDSLPTHILTD-UHFFFAOYSA-N
XLogP3.83
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The IUPAC name of 2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol (CID 67936220) is 2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol is CC(c1ccccc1F)C(O)(Cc1ncn[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The InChIKey is UYBPDSLPTHILTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O/c1-12(15-4-2-3-5-16(15)20)18(24,10-17-21-11-22-23-17)13-6-8-14(19)9-7-13/h2-9,11-12,24H,10H2,1H3,(H,21,22,23).
What are the key properties of 2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol has a molecular weight of 345.81 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol is sourced from PubChem (CID 67936220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).