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

C17H16N6O2 — CID 112952735

IUPACmethyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(NCc3ccncc3)n2)c1
InChIInChI=1S/C17H16N6O2/c1-25-16(24)13-3-2-4-14(9-13)21-15-11-20-23-17(22-15)19-10-12-5-7-18-8-6-12/h2-9,11H,10H2,1H3,(H2,19,21,22,23)
InChIKeyDSECDADFBNYBEN-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.41
Rot. Bonds6

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

methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112952735) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112952735
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Namemethyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(NCc3ccncc3)n2)c1
InChIInChI=1S/C17H16N6O2/c1-25-16(24)13-3-2-4-14(9-13)21-15-11-20-23-17(22-15)19-10-12-5-7-18-8-6-12/h2-9,11H,10H2,1H3,(H2,19,21,22,23)
InChIKeyDSECDADFBNYBEN-UHFFFAOYSA-N
XLogP2.41
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112952730
methyl 3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956448
1-[3-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112951263
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952737
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978
methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112954306
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112940408
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112952735) is methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1cccc(Nc2cnnc(NCc3ccncc3)n2)c1.
What is the InChIKey of methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is DSECDADFBNYBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-25-16(24)13-3-2-4-14(9-13)21-15-11-20-23-17(22-15)19-10-12-5-7-18-8-6-12/h2-9,11H,10H2,1H3,(H2,19,21,22,23).
What are the key properties of methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 336.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112952735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).