3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one

C18H16ClF3N4O2 — CID 134291608

IUPAC3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)cnn2CC2=CC(F)=C(F)C(F)C2)cc1Cl
InChIInChI=1S/C18H16ClF3N4O2/c1-9-3-15(28-2)11(19)6-14(9)24-18-25-16(27)7-23-26(18)8-10-4-12(20)17(22)13(21)5-10/h3-4,6-7,13H,5,8H2,1-2H3,(H,24,25,27)
InChIKeyJHNUAGZGGQKUQD-UHFFFAOYSA-N
MW412.80 g/mol
LogP4.17
Rot. Bonds5

About 3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one

3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one (PubChem CID 134291608) has the molecular formula C18H16ClF3N4O2 and a molecular weight of 412.80 g/mol. Its IUPAC name is 3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one
PubChem CID134291608
Molecular FormulaC18H16ClF3N4O2
Molecular Weight412.80 g/mol
Exact Mass412.09
IUPAC Name3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)cnn2CC2=CC(F)=C(F)C(F)C2)cc1Cl
InChIInChI=1S/C18H16ClF3N4O2/c1-9-3-15(28-2)11(19)6-14(9)24-18-25-16(27)7-23-26(18)8-10-4-12(20)17(22)13(21)5-10/h3-4,6-7,13H,5,8H2,1-2H3,(H,24,25,27)
InChIKeyJHNUAGZGGQKUQD-UHFFFAOYSA-N
XLogP4.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one with MolForge

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Related Compounds

3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291302
2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
CID 134291326
2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one
CID 142332058
2-[(3-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
CID 134291759
2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291008
1-[(3-chlorophenyl)methyl]-5-fluoro-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290458
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 142331936
1-(1-cyclopropylpropyl)-5-(4-methoxy-2,5-dimethylanilino)-3-methyl-1,2,4-triazin-6-one
CID 46891155
(5-chloro-4-methoxy-2-methylanilino)methanethiol
CID 115227610

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one (CID 134291608) is 3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one is COc1cc(C)c(Nc2nc(=O)cnn2CC2=CC(F)=C(F)C(F)C2)cc1Cl.
What is the InChIKey of 3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one?
The InChIKey is JHNUAGZGGQKUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2/c1-9-3-15(28-2)11(19)6-14(9)24-18-25-16(27)7-23-26(18)8-10-4-12(20)17(22)13(21)5-10/h3-4,6-7,13H,5,8H2,1-2H3,(H,24,25,27).
What are the key properties of 3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one?
3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one has a molecular weight of 412.80 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 134291608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).