ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate

C13H24N4O2 — CID 103106072

IUPACethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1CCCN(C)C
InChIInChI=1S/C13H24N4O2/c1-5-8-11-12(13(18)19-6-2)14-15-17(11)10-7-9-16(3)4/h5-10H2,1-4H3
InChIKeyZQNUSWDENXLRFT-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.36
Rot. Bonds8

About ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate

ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate (PubChem CID 103106072) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate
PubChem CID103106072
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Nameethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1CCCN(C)C
InChIInChI=1S/C13H24N4O2/c1-5-8-11-12(13(18)19-6-2)14-15-17(11)10-7-9-16(3)4/h5-10H2,1-4H3
InChIKeyZQNUSWDENXLRFT-UHFFFAOYSA-N
XLogP1.36
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077
ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate
CID 103106164
ethyl 1-(2-morpholin-4-ylethyl)-5-propyltriazole-4-carboxylate
CID 103106195
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
ethyl 5-propyl-1-(2-pyridin-3-ylethyl)triazole-4-carboxylate
CID 103106221
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate
CID 103109303
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate (CID 103106072) is ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OCC)nnn1CCCN(C)C.
What is the InChIKey of ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate?
The InChIKey is ZQNUSWDENXLRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-5-8-11-12(13(18)19-6-2)14-15-17(11)10-7-9-16(3)4/h5-10H2,1-4H3.
What are the key properties of ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate?
ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 1.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103106072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).