3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

C18H12F2N4O — CID 139808521

IUPAC3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCn1nc(-c2ccccc2)nc1C(C#N)=C(O)c1c(F)cccc1F
InChIInChI=1S/C18H12F2N4O/c1-24-18(22-17(23-24)11-6-3-2-4-7-11)12(10-21)16(25)15-13(19)8-5-9-14(15)20/h2-9,25H,1H3
InChIKeyRPQLQBQVFSGKRG-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.71
Rot. Bonds3

About 3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (PubChem CID 139808521) has the molecular formula C18H12F2N4O and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
PubChem CID139808521
Molecular FormulaC18H12F2N4O
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCn1nc(-c2ccccc2)nc1C(C#N)=C(O)c1c(F)cccc1F
InChIInChI=1S/C18H12F2N4O/c1-24-18(22-17(23-24)11-6-3-2-4-7-11)12(10-21)16(25)15-13(19)8-5-9-14(15)20/h2-9,25H,1H3
InChIKeyRPQLQBQVFSGKRG-UHFFFAOYSA-N
XLogP3.71
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 25093383
4-[5-(4-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 135899490
5-(4-hydroxybenzyl)-3-(2,6-difluorophenyl)-1-methyl 1H-1,2,4-triazole
CID 54206388
(5-ethyl-2-fluorophenyl)(2-methyl-5-phenyl-2H-1,2,4-triazol-3-yl)methanol
CID 57803805
1-(2-Fluorophenyl)-1-[3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol
CID 67757741
1-(4-Fluorophenyl)-2-[3-(2-fluorophenyl)-1,2,4-triazol-1-yl]ethanol
CID 67760119
1-(2-Fluorophenyl)-2-[3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol
CID 91409463
{4-[1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}methanol
CID 121496576
3,5-Bis(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1h-[1,2,4]triazole
CID 135817459
4-[1-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenol
CID 136114034
[2-Cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate
CID 139808520
(Z)-3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 141918942

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (CID 139808521) is 3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is Cn1nc(-c2ccccc2)nc1C(C#N)=C(O)c1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The InChIKey is RPQLQBQVFSGKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4O/c1-24-18(22-17(23-24)11-6-3-2-4-7-11)12(10-21)16(25)15-13(19)8-5-9-14(15)20/h2-9,25H,1H3.
What are the key properties of 3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile has a molecular weight of 338.32 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 139808521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).