4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one

C11H8Cl3N3O2 — CID 135704022

IUPAC4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one
SMILESCOc1cccc(-c2nc(C(Cl)(Cl)Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C11H8Cl3N3O2/c1-19-7-4-2-3-6(5-7)8-15-9(11(12,13)14)17-10(18)16-8/h2-5H,1H3,(H,15,16,17,18)
InChIKeyZAHQQNZWWAHDFC-UHFFFAOYSA-N
MW320.56 g/mol
LogP2.67
Rot. Bonds2

About 4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one

4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one (PubChem CID 135704022) has the molecular formula C11H8Cl3N3O2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one
PubChem CID135704022
Molecular FormulaC11H8Cl3N3O2
Molecular Weight320.56 g/mol
Exact Mass318.97
IUPAC Name4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one
SMILESCOc1cccc(-c2nc(C(Cl)(Cl)Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C11H8Cl3N3O2/c1-19-7-4-2-3-6(5-7)8-15-9(11(12,13)14)17-10(18)16-8/h2-5H,1H3,(H,15,16,17,18)
InChIKeyZAHQQNZWWAHDFC-UHFFFAOYSA-N
XLogP2.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-methoxy-2-(3-methoxyphenyl)pyrimidine
CID 82169427
4,6-dichloro-5-fluoro-2-(3-methoxyphenyl)pyrimidine
CID 80550230
4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802817
5-(3-methoxyphenyl)-1,2,4-thiadiazol-3-one
CID 22378610
4-chloro-6,7-dimethoxy-2-(3-methoxyphenyl)quinazoline
CID 57328585
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
2,4-bis(3-methoxyphenyl)-6-[4-[4-[4-(3-methoxyphenyl)-6-(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 20652055
3-(3-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135421750
4-(3-methoxyphenyl)-1,5-dihydroindeno[1,2-d]pyrimidin-2-one
CID 44606008
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
5-bromo-4-tert-butyl-6-chloro-2-(3-methoxyphenyl)pyrimidine
CID 66293580

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one (CID 135704022) is 4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one is COc1cccc(-c2nc(C(Cl)(Cl)Cl)[nH]c(=O)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one?
The InChIKey is ZAHQQNZWWAHDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3N3O2/c1-19-7-4-2-3-6(5-7)8-15-9(11(12,13)14)17-10(18)16-8/h2-5H,1H3,(H,15,16,17,18).
What are the key properties of 4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one?
4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one has a molecular weight of 320.56 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-6-(trichloromethyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135704022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).