5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid

C13H22N4O3 — CID 82202249

IUPAC5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC(C)CNC(=O)Cn1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C13H22N4O3/c1-8(2)5-10-12(13(19)20)15-16-17(10)7-11(18)14-6-9(3)4/h8-9H,5-7H2,1-4H3,(H,14,18)(H,19,20)
InChIKeySPRGSAQIENWLPR-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.95
Rot. Bonds7

About 5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid

5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 82202249) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID82202249
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC(C)CNC(=O)Cn1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C13H22N4O3/c1-8(2)5-10-12(13(19)20)15-16-17(10)7-11(18)14-6-9(3)4/h8-9H,5-7H2,1-4H3,(H,14,18)(H,19,20)
InChIKeySPRGSAQIENWLPR-UHFFFAOYSA-N
XLogP0.95
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645744
5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62054386
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103111202
1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
CID 62053715
1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 94942316
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
5-ethyl-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 62060940
1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061079
1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645623
1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645594
1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645517

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 82202249) is 5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid is CC(C)CNC(=O)Cn1nnc(C(=O)O)c1CC(C)C.
What is the InChIKey of 5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is SPRGSAQIENWLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-8(2)5-10-12(13(19)20)15-16-17(10)7-11(18)14-6-9(3)4/h8-9H,5-7H2,1-4H3,(H,14,18)(H,19,20).
What are the key properties of 5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid?
5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82202249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).