1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid

C10H16N4O3 — CID 55030098

IUPAC1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1C(C)C(=O)NC
InChIInChI=1S/C10H16N4O3/c1-4-5-7-8(10(16)17)12-13-14(7)6(2)9(15)11-3/h6H,4-5H2,1-3H3,(H,11,15)(H,16,17)
InChIKeyCPZSAOPNQBNNFL-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.24
Rot. Bonds5

About 1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid

1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid (PubChem CID 55030098) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
PubChem CID55030098
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1C(C)C(=O)NC
InChIInChI=1S/C10H16N4O3/c1-4-5-7-8(10(16)17)12-13-14(7)6(2)9(15)11-3/h6H,4-5H2,1-3H3,(H,11,15)(H,16,17)
InChIKeyCPZSAOPNQBNNFL-UHFFFAOYSA-N
XLogP0.24
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 ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053727
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053728
1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053896
5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid
CID 103119141
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)-5-propyltriazole-4-carboxylic acid
CID 62054754
5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid
CID 103118965
5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 55029871
5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 103119450
5-(methoxymethyl)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 102643239
1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645639
methyl 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-propyltriazole-4-carboxylate
CID 103113726
5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 102643290

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid (CID 55030098) is 1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1C(C)C(=O)NC.
What is the InChIKey of 1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is CPZSAOPNQBNNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-4-5-7-8(10(16)17)12-13-14(7)6(2)9(15)11-3/h6H,4-5H2,1-3H3,(H,11,15)(H,16,17).
What are the key properties of 1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid?
1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 55030098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).