1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one

C26H27F2N5O2 — CID 77334754

IUPAC1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one
SMILESCCCN1C(C=Cc2ccc(-n3cnc(C)c3)c(OC)c2)=NC(=O)CN1c1cc(F)c(C)c(F)c1
InChIInChI=1S/C26H27F2N5O2/c1-5-10-32-25(30-26(34)15-33(32)20-12-21(27)18(3)22(28)13-20)9-7-19-6-8-23(24(11-19)35-4)31-14-17(2)29-16-31/h6-9,11-14,16H,5,10,15H2,1-4H3
InChIKeyVGVUOWQJSLQCCY-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.86
Rot. Bonds7

About 1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one

1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one (PubChem CID 77334754) has the molecular formula C26H27F2N5O2 and a molecular weight of 479.53 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one
PubChem CID77334754
Molecular FormulaC26H27F2N5O2
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one
SMILESCCCN1C(C=Cc2ccc(-n3cnc(C)c3)c(OC)c2)=NC(=O)CN1c1cc(F)c(C)c(F)c1
InChIInChI=1S/C26H27F2N5O2/c1-5-10-32-25(30-26(34)15-33(32)20-12-21(27)18(3)22(28)13-20)9-7-19-6-8-23(24(11-19)35-4)31-14-17(2)29-16-31/h6-9,11-14,16H,5,10,15H2,1-4H3
InChIKeyVGVUOWQJSLQCCY-UHFFFAOYSA-N
XLogP4.86
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
8a-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-one
CID 25141492
5-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole
CID 74396066
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
(E)-N-[(3,4-difluorophenyl)methyl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenesulfonamide
CID 25184482
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene
CID 143996418
5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole
CID 74396155
8a-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-one
CID 25142140
5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole
CID 25145267
(E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 143143651
(3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 66961311

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one?
The IUPAC name of 1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one (CID 77334754) is 1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one.
What is the SMILES notation for 1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one?
The canonical SMILES for 1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one is CCCN1C(C=Cc2ccc(-n3cnc(C)c3)c(OC)c2)=NC(=O)CN1c1cc(F)c(C)c(F)c1.
What is the InChIKey of 1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one?
The InChIKey is VGVUOWQJSLQCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O2/c1-5-10-32-25(30-26(34)15-33(32)20-12-21(27)18(3)22(28)13-20)9-7-19-6-8-23(24(11-19)35-4)31-14-17(2)29-16-31/h6-9,11-14,16H,5,10,15H2,1-4H3.
What are the key properties of 1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one?
1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one has a molecular weight of 479.53 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-methylphenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one is sourced from PubChem (CID 77334754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).