4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile

C20H18F2N4O — CID 57025653

IUPAC4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile
SMILESCC(Cc1ccc(C#N)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4O/c1-13(8-14-2-4-15(11-23)5-3-14)20(27,10-17-12-24-26-25-17)18-7-6-16(21)9-19(18)22/h2-7,9,12-13,27H,8,10H2,1H3,(H,24,25,26)
InChIKeyYKSLAYOAULOCQR-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.26
Rot. Bonds6

About 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile

4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile (PubChem CID 57025653) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile
PubChem CID57025653
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile
SMILESCC(Cc1ccc(C#N)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4O/c1-13(8-14-2-4-15(11-23)5-3-14)20(27,10-17-12-24-26-25-17)18-7-6-16(21)9-19(18)22/h2-7,9,12-13,27H,8,10H2,1H3,(H,24,25,26)
InChIKeyYKSLAYOAULOCQR-UHFFFAOYSA-N
XLogP3.26
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile?
The IUPAC name of 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile (CID 57025653) is 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile.
What is the SMILES notation for 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile?
The canonical SMILES for 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile is CC(Cc1ccc(C#N)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1F.
What is the InChIKey of 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile?
The InChIKey is YKSLAYOAULOCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O/c1-13(8-14-2-4-15(11-23)5-3-14)20(27,10-17-12-24-26-25-17)18-7-6-16(21)9-19(18)22/h2-7,9,12-13,27H,8,10H2,1H3,(H,24,25,26).
What are the key properties of 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile?
4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile has a molecular weight of 368.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile is sourced from PubChem (CID 57025653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).