ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate

C13H16N4O2 — CID 112579471

IUPACethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N)c1-n1nc(C)nc1C
InChIInChI=1S/C13H16N4O2/c1-4-19-13(18)10-6-5-7-11(14)12(10)17-9(3)15-8(2)16-17/h5-7H,4,14H2,1-3H3
InChIKeyFKOQACJXLIYXKE-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.64
Rot. Bonds3

About ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate

ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate (PubChem CID 112579471) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
PubChem CID112579471
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Nameethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N)c1-n1nc(C)nc1C
InChIInChI=1S/C13H16N4O2/c1-4-19-13(18)10-6-5-7-11(14)12(10)17-9(3)15-8(2)16-17/h5-7H,4,14H2,1-3H3
InChIKeyFKOQACJXLIYXKE-UHFFFAOYSA-N
XLogP1.64
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
CID 82795590
ethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate
CID 112579503
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate
CID 115934299
ethyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 115933779
ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate
CID 115935311
ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate
CID 103357703
diethyl phenazine-1,6-dicarboxylate
CID 71514835
ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115934703
ethyl 3-amino-2-(2-ethylmorpholin-4-yl)benzoate
CID 115934170
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate?
The IUPAC name of ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate (CID 112579471) is ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate is CCOC(=O)c1cccc(N)c1-n1nc(C)nc1C.
What is the InChIKey of ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate?
The InChIKey is FKOQACJXLIYXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-4-19-13(18)10-6-5-7-11(14)12(10)17-9(3)15-8(2)16-17/h5-7H,4,14H2,1-3H3.
What are the key properties of ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate?
ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate has a molecular weight of 260.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 112579471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).