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

C13H15N3O3 — CID 43836208

IUPACethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C13H15N3O3/c1-4-19-13(17)12-9(2)16(15-14-12)10-5-7-11(18-3)8-6-10/h5-8H,4H2,1-3H3
InChIKeyPHKHHSFLORLQTH-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.76
Rot. Bonds4

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

ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 43836208) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
PubChem CID43836208
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C13H15N3O3/c1-4-19-13(17)12-9(2)16(15-14-12)10-5-7-11(18-3)8-6-10/h5-8H,4H2,1-3H3
InChIKeyPHKHHSFLORLQTH-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585439
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
(3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585435
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572
N-(2-amino-2-methylpropyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 119626658
ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
[3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 50763843
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 42585548
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 112707174
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585707

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate (CID 43836208) is ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is PHKHHSFLORLQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-19-13(17)12-9(2)16(15-14-12)10-5-7-11(18-3)8-6-10/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 43836208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).