3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile

C12H10F2N4O — CID 19824169

IUPAC3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile
SMILESN#CCC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C12H10F2N4O/c13-9-1-2-10(11(14)5-9)12(19,3-4-15)6-18-8-16-7-17-18/h1-2,5,7-8,19H,3,6H2
InChIKeyIHHCEIOAUSNUAY-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.36
Rot. Bonds4

About 3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile

3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile (PubChem CID 19824169) has the molecular formula C12H10F2N4O and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile
PubChem CID19824169
Molecular FormulaC12H10F2N4O
Molecular Weight264.24 g/mol
Exact Mass264.08
IUPAC Name3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile
SMILESN#CCC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C12H10F2N4O/c13-9-1-2-10(11(14)5-9)12(19,3-4-15)6-18-8-16-7-17-18/h1-2,5,7-8,19H,3,6H2
InChIKeyIHHCEIOAUSNUAY-UHFFFAOYSA-N
XLogP1.36
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile?
The IUPAC name of 3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile (CID 19824169) is 3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile.
What is the SMILES notation for 3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile?
The canonical SMILES for 3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile is N#CCC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile?
The InChIKey is IHHCEIOAUSNUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O/c13-9-1-2-10(11(14)5-9)12(19,3-4-15)6-18-8-16-7-17-18/h1-2,5,7-8,19H,3,6H2.
What are the key properties of 3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile?
3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile has a molecular weight of 264.24 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanenitrile is sourced from PubChem (CID 19824169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).