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

C13H17N5O2 — CID 80686280

IUPACmethyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCc2ncn(C)n2)c(N)c1
InChIInChI=1S/C13H17N5O2/c1-18-8-16-12(17-18)5-6-15-11-4-3-9(7-10(11)14)13(19)20-2/h3-4,7-8,15H,5-6,14H2,1-2H3
InChIKeyVGTZDMWDIHGTGH-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.84
Rot. Bonds5

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

methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate (PubChem CID 80686280) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
PubChem CID80686280
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Namemethyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCc2ncn(C)n2)c(N)c1
InChIInChI=1S/C13H17N5O2/c1-18-8-16-12(17-18)5-6-15-11-4-3-9(7-10(11)14)13(19)20-2/h3-4,7-8,15H,5-6,14H2,1-2H3
InChIKeyVGTZDMWDIHGTGH-UHFFFAOYSA-N
XLogP0.84
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.84
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

4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680586
methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80683986
methyl 5-amino-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carboxylate
CID 114407186
3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 80686013
methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate
CID 113413205
methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
CID 62313420
4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 80680908
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
CID 63296011
methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 107196358
methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 114895918

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The IUPAC name of methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate (CID 80686280) is methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The canonical SMILES for methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate is COC(=O)c1ccc(NCCc2ncn(C)n2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The InChIKey is VGTZDMWDIHGTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-18-8-16-12(17-18)5-6-15-11-4-3-9(7-10(11)14)13(19)20-2/h3-4,7-8,15H,5-6,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate has a molecular weight of 275.31 g/mol, XLogP of 0.84, 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-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate is sourced from PubChem (CID 80686280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).