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

C21H23N5O2 — CID 112959522

IUPACmethyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(N(Cc3ccccc3)C(C)C)n2)c1
InChIInChI=1S/C21H23N5O2/c1-15(2)26(14-16-8-5-4-6-9-16)21-24-19(13-22-25-21)23-18-11-7-10-17(12-18)20(27)28-3/h4-13,15H,14H2,1-3H3,(H,23,24,25)
InChIKeySESSCHTULBKMMA-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.82
Rot. Bonds7

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

methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112959522) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112959522
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Namemethyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(N(Cc3ccccc3)C(C)C)n2)c1
InChIInChI=1S/C21H23N5O2/c1-15(2)26(14-16-8-5-4-6-9-16)21-24-19(13-22-25-21)23-18-11-7-10-17(12-18)20(27)28-3/h4-13,15H,14H2,1-3H3,(H,23,24,25)
InChIKeySESSCHTULBKMMA-UHFFFAOYSA-N
XLogP3.82
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid
CID 113193722
methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112900117
methyl 3-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900053
3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959508
3-N-benzyl-5-N-(5-methyl-1,2-oxazol-3-yl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959551
methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876113
3-N-benzyl-5-N-(2,5-dimethylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959476
methyl 3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956448
methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112940408
methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952735
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968684

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate (CID 112959522) is methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1cccc(Nc2cnnc(N(Cc3ccccc3)C(C)C)n2)c1.
What is the InChIKey of methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is SESSCHTULBKMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-15(2)26(14-16-8-5-4-6-9-16)21-24-19(13-22-25-21)23-18-11-7-10-17(12-18)20(27)28-3/h4-13,15H,14H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate?
methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 377.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112959522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).