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

C18H18F2N4O2 — CID 134291326

IUPAC2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(Nc2nc(=O)cnn2CC2=CC=C(F)C(F)C2)c(C)c1
InChIInChI=1S/C18H18F2N4O2/c1-11-7-13(26-2)4-6-16(11)22-18-23-17(25)9-21-24(18)10-12-3-5-14(19)15(20)8-12/h3-7,9,15H,8,10H2,1-2H3,(H,22,23,25)
InChIKeyGUWKZJMVQITWON-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.22
Rot. Bonds5

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

2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one (PubChem CID 134291326) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
PubChem CID134291326
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(Nc2nc(=O)cnn2CC2=CC=C(F)C(F)C2)c(C)c1
InChIInChI=1S/C18H18F2N4O2/c1-11-7-13(26-2)4-6-16(11)22-18-23-17(25)9-21-24(18)10-12-3-5-14(19)15(20)8-12/h3-7,9,15H,8,10H2,1-2H3,(H,22,23,25)
InChIKeyGUWKZJMVQITWON-UHFFFAOYSA-N
XLogP3.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
CID 134291759
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
2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one
CID 142332058
3-(4-methoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291795
3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291302
3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
CID 134291787
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 160805428
1-[(3-fluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290575
2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
CID 134290906
4-N-(4-methoxy-2-methylphenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80824828
1-[[2-(4-methoxy-2-methylanilino)-1,3-thiazol-4-yl]methyl]pyrrolidine-2,5-dione
CID 72720285
6-fluoro-N-(4-methoxy-2-methylphenyl)pyrimidin-4-amine
CID 115416925

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one?
The IUPAC name of 2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one (CID 134291326) is 2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one is COc1ccc(Nc2nc(=O)cnn2CC2=CC=C(F)C(F)C2)c(C)c1.
What is the InChIKey of 2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one?
The InChIKey is GUWKZJMVQITWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c1-11-7-13(26-2)4-6-16(11)22-18-23-17(25)9-21-24(18)10-12-3-5-14(19)15(20)8-12/h3-7,9,15H,8,10H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one?
2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one has a molecular weight of 360.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 134291326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).