1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid

C11H18N4O3 — CID 62061079

IUPAC1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(=O)NC(C)CC
InChIInChI=1S/C11H18N4O3/c1-4-7(3)12-9(16)6-15-8(5-2)10(11(17)18)13-14-15/h7H,4-6H2,1-3H3,(H,12,16)(H,17,18)
InChIKeyUGRMAIGWSWOUEQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.45
Rot. Bonds6

About 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid

1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 62061079) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID62061079
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(=O)NC(C)CC
InChIInChI=1S/C11H18N4O3/c1-4-7(3)12-9(16)6-15-8(5-2)10(11(17)18)13-14-15/h7H,4-6H2,1-3H3,(H,12,16)(H,17,18)
InChIKeyUGRMAIGWSWOUEQ-UHFFFAOYSA-N
XLogP0.45
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103119270
5-ethyl-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 62060940
methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103105822
1-[2-(cyclopropylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061081
ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103108903
5-ethyl-1-[2-(2-methoxyethylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059798
1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061233
5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061235
5-(2-methoxyethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 102645866
5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202249
1-[2-(2-carbamoylanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 94935368
1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62060120

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid (CID 62061079) is 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CC(=O)NC(C)CC.
What is the InChIKey of 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
The InChIKey is UGRMAIGWSWOUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-7(3)12-9(16)6-15-8(5-2)10(11(17)18)13-14-15/h7H,4-6H2,1-3H3,(H,12,16)(H,17,18).
What are the key properties of 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 62061079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).