ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate

C14H17N3O3 — CID 63382531

IUPACethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C)c(OC)c2)n(C)n1
InChIInChI=1S/C14H17N3O3/c1-5-20-14(18)12-15-13(17(3)16-12)10-7-6-9(2)11(8-10)19-4/h6-8H,5H2,1-4H3
InChIKeyRCBPVBZTVQIZMP-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.98
Rot. Bonds4

About ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 63382531) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID63382531
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C)c(OC)c2)n(C)n1
InChIInChI=1S/C14H17N3O3/c1-5-20-14(18)12-15-13(17(3)16-12)10-7-6-9(2)11(8-10)19-4/h6-8H,5H2,1-4H3
InChIKeyRCBPVBZTVQIZMP-UHFFFAOYSA-N
XLogP1.98
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182741
ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate
CID 63382046
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921
ethyl 5-(2-methoxy-3-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55184011
ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 63381925
ethyl 5-(3-ethyl-1-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66122523
ethyl 5-(1,5-dimethylpyrazol-4-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55183640
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 103512045
ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66121425
ethyl 5-(2-bromo-4-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382090
ethyl 5-(5-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182559
ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate
CID 63382252

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 63382531) is ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2ccc(C)c(OC)c2)n(C)n1.
What is the InChIKey of ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is RCBPVBZTVQIZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-5-20-14(18)12-15-13(17(3)16-12)10-7-6-9(2)11(8-10)19-4/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).