(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate

C13H16N4O3 — CID 104784076

IUPAC(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate
SMILESCOc1cc(N)ccc1C(=O)OCc1nnc(C)n1C
InChIInChI=1S/C13H16N4O3/c1-8-15-16-12(17(8)2)7-20-13(18)10-5-4-9(14)6-11(10)19-3/h4-6H,7,14H2,1-3H3
InChIKeyQPQMYRXODRTOHX-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.07
Rot. Bonds4

About (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate

(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate (PubChem CID 104784076) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate.

Molecular Properties

Compound Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate
PubChem CID104784076
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate
SMILESCOc1cc(N)ccc1C(=O)OCc1nnc(C)n1C
InChIInChI=1S/C13H16N4O3/c1-8-15-16-12(17(8)2)7-20-13(18)10-5-4-9(14)6-11(10)19-3/h4-6H,7,14H2,1-3H3
InChIKeyQPQMYRXODRTOHX-UHFFFAOYSA-N
XLogP1.07
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.07
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 (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate?
The IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate (CID 104784076) is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate.
What is the SMILES notation for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate?
The canonical SMILES for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate is COc1cc(N)ccc1C(=O)OCc1nnc(C)n1C.
What is the InChIKey of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate?
The InChIKey is QPQMYRXODRTOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-15-16-12(17(8)2)7-20-13(18)10-5-4-9(14)6-11(10)19-3/h4-6H,7,14H2,1-3H3.
What are the key properties of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate?
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate has a molecular weight of 276.30 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate is sourced from PubChem (CID 104784076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).