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

C13H15N3O3 — CID 55182741

IUPACethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(OC)c2)n(C)n1
InChIInChI=1S/C13H15N3O3/c1-4-19-13(17)11-14-12(16(2)15-11)9-6-5-7-10(8-9)18-3/h5-8H,4H2,1-3H3
InChIKeyUTWCNHFOZRVRQT-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.67
Rot. Bonds4

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

ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 55182741) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID55182741
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(OC)c2)n(C)n1
InChIInChI=1S/C13H15N3O3/c1-4-19-13(17)11-14-12(16(2)15-11)9-6-5-7-10(8-9)18-3/h5-8H,4H2,1-3H3
InChIKeyUTWCNHFOZRVRQT-UHFFFAOYSA-N
XLogP1.67
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382531
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-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
CID 103105602
[5-(3-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82472128
ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 63381925
3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole
CID 84712036
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047
ethyl 5-(2-methoxy-3-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55184011
ethyl 3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3482605
ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382336
ethyl 2-(3-methoxyphenyl)pyrimidine-4-carboxylate
CID 113341045

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 55182741) is ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2cccc(OC)c2)n(C)n1.
What is the InChIKey of ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is UTWCNHFOZRVRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-19-13(17)11-14-12(16(2)15-11)9-6-5-7-10(8-9)18-3/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 55182741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).