4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

C12H12FN3O — CID 67870604

IUPAC4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESOC(C=Cc1ccc(F)cc1)Cn1cncn1
InChIInChI=1S/C12H12FN3O/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16/h1-6,8-9,12,17H,7H2
InChIKeyMKZKWIJAQXZSGQ-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.49
Rot. Bonds4

About 4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (PubChem CID 67870604) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
PubChem CID67870604
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESOC(C=Cc1ccc(F)cc1)Cn1cncn1
InChIInChI=1S/C12H12FN3O/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16/h1-6,8-9,12,17H,7H2
InChIKeyMKZKWIJAQXZSGQ-UHFFFAOYSA-N
XLogP1.49
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The IUPAC name of 4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (CID 67870604) is 4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.
What is the SMILES notation for 4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The canonical SMILES for 4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is OC(C=Cc1ccc(F)cc1)Cn1cncn1.
What is the InChIKey of 4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The InChIKey is MKZKWIJAQXZSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16/h1-6,8-9,12,17H,7H2.
What are the key properties of 4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol has a molecular weight of 233.25 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is sourced from PubChem (CID 67870604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).