ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate

C14H19N5O2 — CID 80684480

IUPACethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCCc1ncn(C)n1
InChIInChI=1S/C14H19N5O2/c1-3-21-14(20)11-8-10(15)4-5-12(11)16-7-6-13-17-9-19(2)18-13/h4-5,8-9,16H,3,6-7,15H2,1-2H3
InChIKeyHCALDYOUYQKOOG-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.23
Rot. Bonds6

About ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate

ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate (PubChem CID 80684480) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
PubChem CID80684480
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Nameethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCCc1ncn(C)n1
InChIInChI=1S/C14H19N5O2/c1-3-21-14(20)11-8-10(15)4-5-12(11)16-7-6-13-17-9-19(2)18-13/h4-5,8-9,16H,3,6-7,15H2,1-2H3
InChIKeyHCALDYOUYQKOOG-UHFFFAOYSA-N
XLogP1.23
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.23
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-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 80680908
ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate
CID 80688609
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80686280
ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate
CID 62642562
ethyl 5-amino-2-[2-[ethyl(methyl)amino]ethylamino]benzoate
CID 62640727
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464500
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 114895918
ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631402
ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 106039784

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The IUPAC name of ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate (CID 80684480) is ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate is CCOC(=O)c1cc(N)ccc1NCCc1ncn(C)n1.
What is the InChIKey of ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The InChIKey is HCALDYOUYQKOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-3-21-14(20)11-8-10(15)4-5-12(11)16-7-6-13-17-9-19(2)18-13/h4-5,8-9,16H,3,6-7,15H2,1-2H3.
What are the key properties of ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate has a molecular weight of 289.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate is sourced from PubChem (CID 80684480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).