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

C13H15N3O3 — CID 78925160

IUPACmethyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCc2ccc(OC)cc2)n1
InChIInChI=1S/C13H15N3O3/c1-18-11-5-3-10(4-6-11)7-8-16-9-14-12(15-16)13(17)19-2/h3-6,9H,7-8H2,1-2H3
InChIKeySJZANYQMMCXMSP-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.32
Rot. Bonds5

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

methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 78925160) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
PubChem CID78925160
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCc2ccc(OC)cc2)n1
InChIInChI=1S/C13H15N3O3/c1-18-11-5-3-10(4-6-11)7-8-16-9-14-12(15-16)13(17)19-2/h3-6,9H,7-8H2,1-2H3
InChIKeySJZANYQMMCXMSP-UHFFFAOYSA-N
XLogP1.32
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
CID 115622681
1-[2-(4-methoxyphenyl)ethyl]-3-methylpyrazole-4-carboxylic acid
CID 65446393
methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate
CID 78925123
2-(4-methoxyphenyl)-1-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]ethanone
CID 73347920
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
1-[2-(4-methoxyphenyl)ethyl]triazol-4-amine
CID 79529466
methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
CID 78925163
1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62949986
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate
CID 100964020
methyl 1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 740861
4-chloro-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole
CID 79785349

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate (CID 78925160) is methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CCc2ccc(OC)cc2)n1.
What is the InChIKey of methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is SJZANYQMMCXMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-18-11-5-3-10(4-6-11)7-8-16-9-14-12(15-16)13(17)19-2/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78925160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).