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

C14H18N4O3 — CID 61323181

IUPAC(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nnc(C)n2C)cc1N
InChIInChI=1S/C14H18N4O3/c1-4-20-12-6-5-10(7-11(12)15)14(19)21-8-13-17-16-9(2)18(13)3/h5-7H,4,8,15H2,1-3H3
InChIKeySAGVUJQGNQUYBN-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.46
Rot. Bonds5

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

(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate (PubChem CID 61323181) 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 3-amino-4-ethoxybenzoate.

Molecular Properties

Compound Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate
PubChem CID61323181
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nnc(C)n2C)cc1N
InChIInChI=1S/C14H18N4O3/c1-4-20-12-6-5-10(7-11(12)15)14(19)21-8-13-17-16-9(2)18(13)3/h5-7H,4,8,15H2,1-3H3
InChIKeySAGVUJQGNQUYBN-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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Related Compounds

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid
CID 43524865
(1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate
CID 166205114
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
2-pyrazol-1-ylethyl 3-amino-4-ethoxybenzoate
CID 61494765
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline
CID 43524963
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61322799
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057337
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700500
ethyl 3-amino-4-prop-2-enoxybenzoate
CID 82057340
pentan-2-yl 3-amino-4-ethoxybenzoate
CID 102983098

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate?
The IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate (CID 61323181) is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate.
What is the SMILES notation for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate?
The canonical SMILES for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate is CCOc1ccc(C(=O)OCc2nnc(C)n2C)cc1N.
What is the InChIKey of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate?
The InChIKey is SAGVUJQGNQUYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-20-12-6-5-10(7-11(12)15)14(19)21-8-13-17-16-9(2)18(13)3/h5-7H,4,8,15H2,1-3H3.
What are the key properties of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate?
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-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 3-amino-4-ethoxybenzoate is sourced from PubChem (CID 61323181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).