methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate

C12H22N4O2 — CID 103105875

IUPACmethyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CCN(CC)CC
InChIInChI=1S/C12H22N4O2/c1-5-10-11(12(17)18-4)13-14-16(10)9-8-15(6-2)7-3/h5-9H2,1-4H3
InChIKeyPWJUUCPOZQCGII-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.97
Rot. Bonds7

About methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate

methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate (PubChem CID 103105875) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate
PubChem CID103105875
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Namemethyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CCN(CC)CC
InChIInChI=1S/C12H22N4O2/c1-5-10-11(12(17)18-4)13-14-16(10)9-8-15(6-2)7-3/h5-9H2,1-4H3
InChIKeyPWJUUCPOZQCGII-UHFFFAOYSA-N
XLogP0.97
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108399
methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate
CID 103105737
methyl 5-ethyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105920
methyl 5-ethyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylate
CID 103105661
methyl 5-ethyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103105645
methyl 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylate
CID 103105951
methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105891
methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103105822
methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate
CID 103105909

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate (CID 103105875) is methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate is CCc1c(C(=O)OC)nnn1CCN(CC)CC.
What is the InChIKey of methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate?
The InChIKey is PWJUUCPOZQCGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-5-10-11(12(17)18-4)13-14-16(10)9-8-15(6-2)7-3/h5-9H2,1-4H3.
What are the key properties of methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate?
methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate is sourced from PubChem (CID 103105875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).