methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate

C12H15N5O2 — CID 113332898

IUPACmethyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2nncn2C)c1N
InChIInChI=1S/C12H15N5O2/c1-17-7-15-16-10(17)6-14-9-5-3-4-8(11(9)13)12(18)19-2/h3-5,7,14H,6,13H2,1-2H3
InChIKeyYZDPFXLUVNYDJA-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.80
Rot. Bonds4

About methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate

methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate (PubChem CID 113332898) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
PubChem CID113332898
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Namemethyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2nncn2C)c1N
InChIInChI=1S/C12H15N5O2/c1-17-7-15-16-10(17)6-14-9-5-3-4-8(11(9)13)12(18)19-2/h3-5,7,14H,6,13H2,1-2H3
InChIKeyYZDPFXLUVNYDJA-UHFFFAOYSA-N
XLogP0.80
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 112578761
3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 112578762
methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 115545800
ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 115934791
2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170962
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
2-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
CID 63063434
methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate
CID 115544524
methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
CID 113332550
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate
CID 115544871
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001
4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 81304952

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The IUPAC name of methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate (CID 113332898) is methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate is COC(=O)c1cccc(NCc2nncn2C)c1N.
What is the InChIKey of methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The InChIKey is YZDPFXLUVNYDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-17-7-15-16-10(17)6-14-9-5-3-4-8(11(9)13)12(18)19-2/h3-5,7,14H,6,13H2,1-2H3.
What are the key properties of methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate?
methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate has a molecular weight of 261.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate is sourced from PubChem (CID 113332898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).