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

C13H17N5O2 — CID 115545800

IUPACmethyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1cccc(NC(C)c2nncn2C)c1N
InChIInChI=1S/C13H17N5O2/c1-8(12-17-15-7-18(12)2)16-10-6-4-5-9(11(10)14)13(19)20-3/h4-8,16H,14H2,1-3H3
InChIKeyBBGVBHDBZFTYBT-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.36
Rot. Bonds4

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

methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate (PubChem CID 115545800) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
PubChem CID115545800
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Namemethyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1cccc(NC(C)c2nncn2C)c1N
InChIInChI=1S/C13H17N5O2/c1-8(12-17-15-7-18(12)2)16-10-6-4-5-9(11(10)14)13(19)20-3/h4-8,16H,14H2,1-3H3
InChIKeyBBGVBHDBZFTYBT-UHFFFAOYSA-N
XLogP1.36
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.36
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 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 113332898
methyl 2-amino-3-(1-phenylethylamino)benzoate
CID 115544214
5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 62105463
methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 62118650
2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 62103248
methyl 2-amino-3-(1-cyclopentylethylamino)benzoate
CID 113333032
5-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 62117753
2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
CID 55037646
2,3-difluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62659999
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 102822486
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 62119442

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The IUPAC name of methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate (CID 115545800) is methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate is COC(=O)c1cccc(NC(C)c2nncn2C)c1N.
What is the InChIKey of methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The InChIKey is BBGVBHDBZFTYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-8(12-17-15-7-18(12)2)16-10-6-4-5-9(11(10)14)13(19)20-3/h4-8,16H,14H2,1-3H3.
What are the key properties of methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate has a molecular weight of 275.31 g/mol, XLogP of 1.36, 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-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate is sourced from PubChem (CID 115545800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).