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

C15H19N5O2 — CID 112940408

IUPACmethyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nncc(NCC(C)C)n2)c1
InChIInChI=1S/C15H19N5O2/c1-10(2)8-16-13-9-17-20-15(19-13)18-12-6-4-5-11(7-12)14(21)22-3/h4-7,9-10H,8H2,1-3H3,(H2,16,18,19,20)
InChIKeyMLOAZOLJFUBUSW-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.47
Rot. Bonds6

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

methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112940408) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112940408
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Namemethyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nncc(NCC(C)C)n2)c1
InChIInChI=1S/C15H19N5O2/c1-10(2)8-16-13-9-17-20-15(19-13)18-12-6-4-5-11(7-12)14(21)22-3/h4-7,9-10H,8H2,1-3H3,(H2,16,18,19,20)
InChIKeyMLOAZOLJFUBUSW-UHFFFAOYSA-N
XLogP2.47
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[5-(2-methylpropylamino)-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-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112961089
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112968719
methyl 3-[[3-[4-(dimethylamino)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968667
methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112940603
methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952735
methyl 3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956448
methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112954306
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-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112940408) is methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1cccc(Nc2nncc(NCC(C)C)n2)c1.
What is the InChIKey of methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is MLOAZOLJFUBUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-10(2)8-16-13-9-17-20-15(19-13)18-12-6-4-5-11(7-12)14(21)22-3/h4-7,9-10H,8H2,1-3H3,(H2,16,18,19,20).
What are the key properties of methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate?
methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 301.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112940408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).