1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid

C11H16N4O3 — CID 55029780

IUPAC1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(=O)N(C)C1CC1
InChIInChI=1S/C11H16N4O3/c1-3-8-10(11(17)18)12-13-15(8)6-9(16)14(2)7-4-5-7/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyRRXYGVXAEHQLRX-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.16
Rot. Bonds5

About 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid

1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 55029780) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID55029780
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(=O)N(C)C1CC1
InChIInChI=1S/C11H16N4O3/c1-3-8-10(11(17)18)12-13-15(8)6-9(16)14(2)7-4-5-7/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyRRXYGVXAEHQLRX-UHFFFAOYSA-N
XLogP0.16
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid (CID 55029780) is 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CC(=O)N(C)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
The InChIKey is RRXYGVXAEHQLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-3-8-10(11(17)18)12-13-15(8)6-9(16)14(2)7-4-5-7/h7H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 55029780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).