(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate

C13H16N4O3 — CID 104784087

IUPAC(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate
SMILESCCn1ncnc1COC(=O)c1ccc(N)cc1OC
InChIInChI=1S/C13H16N4O3/c1-3-17-12(15-8-16-17)7-20-13(18)10-5-4-9(14)6-11(10)19-2/h4-6,8H,3,7,14H2,1-2H3
InChIKeyQTXGZAKTHPCRIS-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.25
Rot. Bonds5

About (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate

(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate (PubChem CID 104784087) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate.

Molecular Properties

Compound Name(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate
PubChem CID104784087
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate
SMILESCCn1ncnc1COC(=O)c1ccc(N)cc1OC
InChIInChI=1S/C13H16N4O3/c1-3-17-12(15-8-16-17)7-20-13(18)10-5-4-9(14)6-11(10)19-2/h4-6,8H,3,7,14H2,1-2H3
InChIKeyQTXGZAKTHPCRIS-UHFFFAOYSA-N
XLogP1.25
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate?
The IUPAC name of (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate (CID 104784087) is (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate.
What is the SMILES notation for (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate?
The canonical SMILES for (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate is CCn1ncnc1COC(=O)c1ccc(N)cc1OC.
What is the InChIKey of (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate?
The InChIKey is QTXGZAKTHPCRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-17-12(15-8-16-17)7-20-13(18)10-5-4-9(14)6-11(10)19-2/h4-6,8H,3,7,14H2,1-2H3.
What are the key properties of (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate?
(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate has a molecular weight of 276.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate is sourced from PubChem (CID 104784087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).