ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate

C16H15N3O2 — CID 63382046

IUPACethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc3ccccc3c2)n(C)n1
InChIInChI=1S/C16H15N3O2/c1-3-21-16(20)14-17-15(19(2)18-14)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,3H2,1-2H3
InChIKeyGSOWYBFJHSFQLJ-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.81
Rot. Bonds3

About ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 63382046) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID63382046
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Nameethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc3ccccc3c2)n(C)n1
InChIInChI=1S/C16H15N3O2/c1-3-21-16(20)14-17-15(19(2)18-14)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,3H2,1-2H3
InChIKeyGSOWYBFJHSFQLJ-UHFFFAOYSA-N
XLogP2.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182741
ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382531
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921
ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 63381925
ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
CID 55218772
ethyl 5-(3-ethyl-1-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66122523
ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382336
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 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 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate (CID 63382046) is ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2ccc3ccccc3c2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is GSOWYBFJHSFQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-3-21-16(20)14-17-15(19(2)18-14)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).