methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate

C18H16N4O3 — CID 135634741

IUPACmethyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nnc(-c3ccc(C)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C18H16N4O3/c1-11-3-5-12(6-4-11)15-16(23)20-18(22-21-15)19-14-9-7-13(8-10-14)17(24)25-2/h3-10H,1-2H3,(H2,19,20,22,23)
InChIKeyLOWIGSSRQSYHAL-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.67
Rot. Bonds4

About methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate

methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 135634741) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID135634741
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Namemethyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nnc(-c3ccc(C)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C18H16N4O3/c1-11-3-5-12(6-4-11)15-16(23)20-18(22-21-15)19-14-9-7-13(8-10-14)17(24)25-2/h3-10H,1-2H3,(H2,19,20,22,23)
InChIKeyLOWIGSSRQSYHAL-UHFFFAOYSA-N
XLogP2.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561064
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
CID 136778871
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
CID 162135819
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
CID 135658985
ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135445475
N-[4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 135561138
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
methyl 4-(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)benzoate
CID 137316253
methyl 4-(5-methyl-6-oxo-2-phenyl-1H-pyrimidin-4-yl)benzoate
CID 137316255

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate (CID 135634741) is methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1ccc(Nc2nnc(-c3ccc(C)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is LOWIGSSRQSYHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11-3-5-12(6-4-11)15-16(23)20-18(22-21-15)19-14-9-7-13(8-10-14)17(24)25-2/h3-10H,1-2H3,(H2,19,20,22,23).
What are the key properties of methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate?
methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 336.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 135634741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).