1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid

C10H16N4O3 — CID 55029556

IUPAC1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCC(=O)N(C)C
InChIInChI=1S/C10H16N4O3/c1-4-7-9(10(16)17)11-12-14(7)6-5-8(15)13(2)3/h4-6H2,1-3H3,(H,16,17)
InChIKeyBHJJNXVPAJRMSU-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.02
Rot. Bonds5

About 1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid

1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 55029556) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID55029556
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCC(=O)N(C)C
InChIInChI=1S/C10H16N4O3/c1-4-7-9(10(16)17)11-12-14(7)6-5-8(15)13(2)3/h4-6H2,1-3H3,(H,16,17)
InChIKeyBHJJNXVPAJRMSU-UHFFFAOYSA-N
XLogP0.02
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid (CID 55029556) is 1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CCC(=O)N(C)C.
What is the InChIKey of 1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid?
The InChIKey is BHJJNXVPAJRMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-4-7-9(10(16)17)11-12-14(7)6-5-8(15)13(2)3/h4-6H2,1-3H3,(H,16,17).
What are the key properties of 1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid?
1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-3-oxopropyl]-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 55029556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).