3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile

C37H34BrClN10O4 — CID 161350788

IUPAC3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile
SMILESC=C1NN=C(Cn2cc(Br)c(C)c(Oc3cc(Cl)cc(C#N)c3)c2=O)N1C.C=C1NN=C(Cn2ccc(C)c(Oc3cc(C)cc(C#N)c3)c2=O)N1C
InChIInChI=1S/C19H19N5O2.C18H15BrClN5O2/c1-12-7-15(10-20)9-16(8-12)26-18-13(2)5-6-24(19(18)25)11-17-22-21-14(3)23(17)4;1-10-15(19)8-25(9-16-23-22-11(2)24(16)3)18(26)17(10)27-14-5-12(7-21)4-13(20)6-14/h5-9,21H,3,11H2,1-2,4H3;4-6,8,22H,2,9H2,1,3H3
InChIKeyVNWZHMDWJGKYED-UHFFFAOYSA-N
MW798.10 g/mol
LogP6.01
Rot. Bonds8

About 3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile

3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile (PubChem CID 161350788) has the molecular formula C37H34BrClN10O4 and a molecular weight of 798.10 g/mol. Its IUPAC name is 3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile
PubChem CID161350788
Molecular FormulaC37H34BrClN10O4
Molecular Weight798.10 g/mol
Exact Mass796.16
IUPAC Name3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile
SMILESC=C1NN=C(Cn2cc(Br)c(C)c(Oc3cc(Cl)cc(C#N)c3)c2=O)N1C.C=C1NN=C(Cn2ccc(C)c(Oc3cc(C)cc(C#N)c3)c2=O)N1C
InChIInChI=1S/C19H19N5O2.C18H15BrClN5O2/c1-12-7-15(10-20)9-16(8-12)26-18-13(2)5-6-24(19(18)25)11-17-22-21-14(3)23(17)4;1-10-15(19)8-25(9-16-23-22-11(2)24(16)3)18(26)17(10)27-14-5-12(7-21)4-13(20)6-14/h5-9,21H,3,11H2,1-2,4H3;4-6,8,22H,2,9H2,1,3H3
InChIKeyVNWZHMDWJGKYED-UHFFFAOYSA-N
XLogP6.01
TPSA165.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.10
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile with MolForge

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Related Compounds

3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile
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3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
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3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
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3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile
CID 86575295
3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile
CID 25095156
3-chloro-5-[4-methyl-1-[(4-methyl-5-oxopyrazin-2-yl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile;3-chloro-5-[4-methyl-6-oxo-1-[(6-oxo-1H-pyrazin-3-yl)methyl]pyrimidin-5-yl]oxybenzonitrile
CID 157300573
3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260
3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 160896989
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
3-[4-(1,1-difluoroethyl)-1-[[6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 162618164
3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 155328249
3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355330

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile (CID 161350788) is 3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile is C=C1NN=C(Cn2cc(Br)c(C)c(Oc3cc(Cl)cc(C#N)c3)c2=O)N1C.C=C1NN=C(Cn2ccc(C)c(Oc3cc(C)cc(C#N)c3)c2=O)N1C.
What is the InChIKey of 3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile?
The InChIKey is VNWZHMDWJGKYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.C18H15BrClN5O2/c1-12-7-15(10-20)9-16(8-12)26-18-13(2)5-6-24(19(18)25)11-17-22-21-14(3)23(17)4;1-10-15(19)8-25(9-16-23-22-11(2)24(16)3)18(26)17(10)27-14-5-12(7-21)4-13(20)6-14/h5-9,21H,3,11H2,1-2,4H3;4-6,8,22H,2,9H2,1,3H3.
What are the key properties of 3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile?
3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile has a molecular weight of 798.10 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 161350788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).