methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate

C15H14N6O3 — CID 112968719

IUPACmethyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nncc(Nc3cc(C)on3)n2)c1
InChIInChI=1S/C15H14N6O3/c1-9-6-12(21-24-9)18-13-8-16-20-15(19-13)17-11-5-3-4-10(7-11)14(22)23-2/h3-8H,1-2H3,(H2,17,18,19,20,21)
InChIKeyYNQFYGRCNHBWHU-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.44
Rot. Bonds5

About methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate

methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112968719) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112968719
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Namemethyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nncc(Nc3cc(C)on3)n2)c1
InChIInChI=1S/C15H14N6O3/c1-9-6-12(21-24-9)18-13-8-16-20-15(19-13)17-11-5-3-4-10(7-11)14(22)23-2/h3-8H,1-2H3,(H2,17,18,19,20,21)
InChIKeyYNQFYGRCNHBWHU-UHFFFAOYSA-N
XLogP2.44
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112965647
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
methyl 3-[[3-[4-(dimethylamino)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968667
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460
methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112940408
3-N-(4-methoxyphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112967457
5-N-(5-methyl-1,2-oxazol-3-yl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968246
methyl 3-[[3-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967734
methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968683
methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968679

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate (CID 112968719) is methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1cccc(Nc2nncc(Nc3cc(C)on3)n2)c1.
What is the InChIKey of methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is YNQFYGRCNHBWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3/c1-9-6-12(21-24-9)18-13-8-16-20-15(19-13)17-11-5-3-4-10(7-11)14(22)23-2/h3-8H,1-2H3,(H2,17,18,19,20,21).
What are the key properties of methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate?
methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 326.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112968719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).