2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

C24H14Cl2F3N5O4 — CID 167598073

About 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167598073) has the molecular formula C24H14Cl2F3N5O4 and a molecular weight of 564.31 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 167598073
• Molecular Formula: C24H14Cl2F3N5O4
• Molecular Weight: 564.31 g/mol
• Exact Mass: 563.04
• IUPAC Name: 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
• SMILES: C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(OC(F)(F)F)cc4)c3)c(Cl)c2)N=C1C#N
• InChI: InChI=1S/C24H14Cl2F3N5O4/c1-13-20(10-30)32-34(23(36)31-13)15-8-18(25)22(19(26)9-15)37-17-6-7-21(35)33(12-17)11-14-2-4-16(5-3-14)38-24(27,28)29/h2-9,12H,1,11H2,(H,31,36)
• InChIKey: AUHUVJXCNIEHBU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 108.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.31
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 167598073) is 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(OC(F)(F)F)cc4)c3)c(Cl)c2)N=C1C#N.

What is the InChIKey of 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is AUHUVJXCNIEHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F3N5O4/c1-13-20(10-30)32-34(23(36)31-13)15-8-18(25)22(19(26)9-15)37-17-6-7-21(35)33(12-17)11-14-2-4-16(5-3-14)38-24(27,28)29/h2-9,12H,1,11H2,(H,31,36).

What are the key properties of 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 564.31 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167598073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).