ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate

C14H24N4O3 — CID 103108172

IUPACethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(=O)N(C)C)c1CC(C)C
InChIInChI=1S/C14H24N4O3/c1-6-21-14(20)13-11(9-10(2)3)18(16-15-13)8-7-12(19)17(4)5/h10H,6-9H2,1-5H3
InChIKeyBRLDTIPPSBQKIS-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.13
Rot. Bonds7

About ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate

ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate (PubChem CID 103108172) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
PubChem CID103108172
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Nameethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(=O)N(C)C)c1CC(C)C
InChIInChI=1S/C14H24N4O3/c1-6-21-14(20)13-11(9-10(2)3)18(16-15-13)8-7-12(19)17(4)5/h10H,6-9H2,1-5H3
InChIKeyBRLDTIPPSBQKIS-UHFFFAOYSA-N
XLogP1.13
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108220
ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108399
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-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108217
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 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
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-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate (CID 103108172) is ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCC(=O)N(C)C)c1CC(C)C.
What is the InChIKey of ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate?
The InChIKey is BRLDTIPPSBQKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-6-21-14(20)13-11(9-10(2)3)18(16-15-13)8-7-12(19)17(4)5/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate?
ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 103108172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).