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

C10H16N4O3 — CID 62054386

IUPAC5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NCC(C)C
InChIInChI=1S/C10H16N4O3/c1-6(2)4-11-8(15)5-14-7(3)9(10(16)17)12-13-14/h6H,4-5H2,1-3H3,(H,11,15)(H,16,17)
InChIKeyPYOLVQYRAWFLNM-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.06
Rot. Bonds5

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

5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 62054386) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID62054386
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NCC(C)C
InChIInChI=1S/C10H16N4O3/c1-6(2)4-11-8(15)5-14-7(3)9(10(16)17)12-13-14/h6H,4-5H2,1-3H3,(H,11,15)(H,16,17)
InChIKeyPYOLVQYRAWFLNM-UHFFFAOYSA-N
XLogP0.06
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202249
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 55029562
1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62054731
ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103111202
5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 63099077
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62055047
2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103113293
1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
CID 62053715
prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103114298
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645744
1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62056116
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62053702

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 62054386) is 5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(=O)NCC(C)C.
What is the InChIKey of 5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is PYOLVQYRAWFLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-6(2)4-11-8(15)5-14-7(3)9(10(16)17)12-13-14/h6H,4-5H2,1-3H3,(H,11,15)(H,16,17).
What are the key properties of 5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid?
5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62054386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).