1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid

C13H22N4O3 — CID 62060449

IUPAC1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCCC(=O)N(CC)CC
InChIInChI=1S/C13H22N4O3/c1-4-10-12(13(19)20)14-15-17(10)9-7-8-11(18)16(5-2)6-3/h4-9H2,1-3H3,(H,19,20)
InChIKeyIPIZASNXTSQFHN-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.19
Rot. Bonds8

About 1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid

1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 62060449) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID62060449
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCCC(=O)N(CC)CC
InChIInChI=1S/C13H22N4O3/c1-4-10-12(13(19)20)14-15-17(10)9-7-8-11(18)16(5-2)6-3/h4-9H2,1-3H3,(H,19,20)
InChIKeyIPIZASNXTSQFHN-UHFFFAOYSA-N
XLogP1.19
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid (CID 62060449) is 1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CCCC(=O)N(CC)CC.
What is the InChIKey of 1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid?
The InChIKey is IPIZASNXTSQFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-10-12(13(19)20)14-15-17(10)9-7-8-11(18)16(5-2)6-3/h4-9H2,1-3H3,(H,19,20).
What are the key properties of 1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid?
1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 62060449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).