1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one

C22H15F2N5O2 — CID 176769788

IUPAC1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one
SMILES[C-]#[N+]c1ccc(=O)n(Cc2ccc(-n3ncn(Cc4c(F)cccc4F)c3=O)cc2)c1
InChIInChI=1S/C22H15F2N5O2/c1-25-16-7-10-21(30)27(12-16)11-15-5-8-17(9-6-15)29-22(31)28(14-26-29)13-18-19(23)3-2-4-20(18)24/h2-10,12,14H,11,13H2
InChIKeyDRPBNXUYHMXXPD-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.12
Rot. Bonds5

About 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one

1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one (PubChem CID 176769788) has the molecular formula C22H15F2N5O2 and a molecular weight of 419.39 g/mol. Its IUPAC name is 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one.

Molecular Properties

Compound Name1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one
PubChem CID176769788
Molecular FormulaC22H15F2N5O2
Molecular Weight419.39 g/mol
Exact Mass419.12
IUPAC Name1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one
SMILES[C-]#[N+]c1ccc(=O)n(Cc2ccc(-n3ncn(Cc4c(F)cccc4F)c3=O)cc2)c1
InChIInChI=1S/C22H15F2N5O2/c1-25-16-7-10-21(30)27(12-16)11-15-5-8-17(9-6-15)29-22(31)28(14-26-29)13-18-19(23)3-2-4-20(18)24/h2-10,12,14H,11,13H2
InChIKeyDRPBNXUYHMXXPD-UHFFFAOYSA-N
XLogP3.12
TPSA66.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one
CID 172552695
2-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-1,3-thiazole-5-carbaldehyde
CID 172552756
2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552576
methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate
CID 172552708
2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552613
2-[6-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-5-chloro-3-pyridinyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552751
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[5-(2-hydroxypropan-2-yl)-1-methylimidazol-2-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176770173
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[2-(2-hydroxypropan-2-yl)-3,5-dimethylimidazol-4-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176769880
4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176770181
2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552612
4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
CID 145438865
5-amino-1-[(2,6-difluorophenyl)methyl]-4-methylpyridin-2-one
CID 114930189

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one?
The IUPAC name of 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one (CID 176769788) is 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one.
What is the SMILES notation for 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one?
The canonical SMILES for 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one is [C-]#[N+]c1ccc(=O)n(Cc2ccc(-n3ncn(Cc4c(F)cccc4F)c3=O)cc2)c1.
What is the InChIKey of 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one?
The InChIKey is DRPBNXUYHMXXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O2/c1-25-16-7-10-21(30)27(12-16)11-15-5-8-17(9-6-15)29-22(31)28(14-26-29)13-18-19(23)3-2-4-20(18)24/h2-10,12,14H,11,13H2.
What are the key properties of 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one?
1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one has a molecular weight of 419.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one is sourced from PubChem (CID 176769788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).