(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate

C14H18N4O3 — CID 81394726

IUPAC(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OCc1nnc(C)n1C
InChIInChI=1S/C14H18N4O3/c1-4-20-11-7-5-6-10(15)13(11)14(19)21-8-12-17-16-9(2)18(12)3/h5-7H,4,8,15H2,1-3H3
InChIKeyBUHGREDAMAEVCU-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.46
Rot. Bonds5

About (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate

(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate (PubChem CID 81394726) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate.

Molecular Properties

Compound Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate
PubChem CID81394726
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OCc1nnc(C)n1C
InChIInChI=1S/C14H18N4O3/c1-4-20-11-7-5-6-10(15)13(11)14(19)21-8-12-17-16-9(2)18(12)3/h5-7H,4,8,15H2,1-3H3
InChIKeyBUHGREDAMAEVCU-UHFFFAOYSA-N
XLogP1.46
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.46
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 2-amino-6-ethoxybenzoate?
The IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate (CID 81394726) is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate.
What is the SMILES notation for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate?
The canonical SMILES for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate is CCOc1cccc(N)c1C(=O)OCc1nnc(C)n1C.
What is the InChIKey of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate?
The InChIKey is BUHGREDAMAEVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-20-11-7-5-6-10(15)13(11)14(19)21-8-12-17-16-9(2)18(12)3/h5-7H,4,8,15H2,1-3H3.
What are the key properties of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate?
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-6-ethoxybenzoate has a molecular weight of 290.32 g/mol, XLogP of 1.46, 5 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 2-amino-6-ethoxybenzoate is sourced from PubChem (CID 81394726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).