ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate

C15H28N4O2 — CID 103108399

IUPACethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCN(CC)CC)c1CC(C)C
InChIInChI=1S/C15H28N4O2/c1-6-18(7-2)9-10-19-13(11-12(4)5)14(16-17-19)15(20)21-8-3/h12H,6-11H2,1-5H3
InChIKeyOGKBLLGYCWIKPX-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.00
Rot. Bonds9

About ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate

ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate (PubChem CID 103108399) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
PubChem CID103108399
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Nameethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCN(CC)CC)c1CC(C)C
InChIInChI=1S/C15H28N4O2/c1-6-18(7-2)9-10-19-13(11-12(4)5)14(16-17-19)15(20)21-8-3/h12H,6-11H2,1-5H3
InChIKeyOGKBLLGYCWIKPX-UHFFFAOYSA-N
XLogP2.00
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108172
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate
CID 103108488
ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108220
ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108217
methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate
CID 103105875
ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108222
ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108202
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684
1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645594
ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108151
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate (CID 103108399) is ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCN(CC)CC)c1CC(C)C.
What is the InChIKey of ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate?
The InChIKey is OGKBLLGYCWIKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-6-18(7-2)9-10-19-13(11-12(4)5)14(16-17-19)15(20)21-8-3/h12H,6-11H2,1-5H3.
What are the key properties of ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate?
ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate has a molecular weight of 296.42 g/mol, XLogP of 2.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 103108399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).