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

C19H17N5O3 — CID 112968437

IUPACmethyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(Nc3ccc(C(C)=O)cc3)n2)c1
InChIInChI=1S/C19H17N5O3/c1-12(25)13-6-8-15(9-7-13)22-19-23-17(11-20-24-19)21-16-5-3-4-14(10-16)18(26)27-2/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyMPUKLBBOQDLDPL-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.35
Rot. Bonds6

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

methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112968437) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112968437
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Namemethyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(Nc3ccc(C(C)=O)cc3)n2)c1
InChIInChI=1S/C19H17N5O3/c1-12(25)13-6-8-15(9-7-13)22-19-23-17(11-20-24-19)21-16-5-3-4-14(10-16)18(26)27-2/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyMPUKLBBOQDLDPL-UHFFFAOYSA-N
XLogP3.35
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-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-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
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020
1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968120
1-[3-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967626
methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112968719
methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518
methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112940408
methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968679
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112968437) is methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1cccc(Nc2cnnc(Nc3ccc(C(C)=O)cc3)n2)c1.
What is the InChIKey of methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is MPUKLBBOQDLDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-12(25)13-6-8-15(9-7-13)22-19-23-17(11-20-24-19)21-16-5-3-4-14(10-16)18(26)27-2/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 363.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112968437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).