ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate

C13H15N3O3 — CID 103105602

IUPACethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C)c1-c1cccc(OC)c1
InChIInChI=1S/C13H15N3O3/c1-4-19-13(17)11-12(16(2)15-14-11)9-6-5-7-10(8-9)18-3/h5-8H,4H2,1-3H3
InChIKeySYIGEOAKKAHBQN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.67
Rot. Bonds4

About ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate

ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate (PubChem CID 103105602) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
PubChem CID103105602
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C)c1-c1cccc(OC)c1
InChIInChI=1S/C13H15N3O3/c1-4-19-13(17)11-12(16(2)15-14-11)9-6-5-7-10(8-9)18-3/h5-8H,4H2,1-3H3
InChIKeySYIGEOAKKAHBQN-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

5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
[5-(3-methoxyphenyl)-1-methyltriazol-4-yl]methanamine
CID 82207885
ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182741
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
ethyl 5-(3-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 46942091
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
ethyl 3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3482605
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
CID 169449752
ethyl 5-(3-methoxyphenyl)-1H-imidazole-2-carboxylate
CID 116883542

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate (CID 103105602) is ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(C)c1-c1cccc(OC)c1.
What is the InChIKey of ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate?
The InChIKey is SYIGEOAKKAHBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-19-13(17)11-12(16(2)15-14-11)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-methyltriazole-4-carboxylate?
ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-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-methyltriazole-4-carboxylate is sourced from PubChem (CID 103105602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).