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

C12H15N5O2 — CID 113413205

IUPACmethyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCn2ccnn2)c(N)c1
InChIInChI=1S/C12H15N5O2/c1-19-12(18)9-2-3-11(10(13)8-9)14-4-6-17-7-5-15-16-17/h2-3,5,7-8,14H,4,6,13H2,1H3
InChIKeyZNRBEOYYEPHODF-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.76
Rot. Bonds5

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

methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate (PubChem CID 113413205) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate
PubChem CID113413205
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Namemethyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCn2ccnn2)c(N)c1
InChIInChI=1S/C12H15N5O2/c1-19-12(18)9-2-3-11(10(13)8-9)14-4-6-17-7-5-15-16-17/h2-3,5,7-8,14H,4,6,13H2,1H3
InChIKeyZNRBEOYYEPHODF-UHFFFAOYSA-N
XLogP0.76
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.76
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-4-[(1-methylimidazol-2-yl)methylamino]benzoate
CID 63296011
methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80686280
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858
methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate
CID 113412962
3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
CID 113412853
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
CID 62313420
methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 106304059
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate?
The IUPAC name of methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate (CID 113413205) is methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate?
The canonical SMILES for methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate is COC(=O)c1ccc(NCCn2ccnn2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate?
The InChIKey is ZNRBEOYYEPHODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-19-12(18)9-2-3-11(10(13)8-9)14-4-6-17-7-5-15-16-17/h2-3,5,7-8,14H,4,6,13H2,1H3.
What are the key properties of methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate?
methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate has a molecular weight of 261.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate is sourced from PubChem (CID 113413205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).