5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid

C11H16N4O3 — CID 62053744

IUPAC5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCC(C(=O)N(C)C)n1nnc(C(=O)O)c1C1CC1
InChIInChI=1S/C11H16N4O3/c1-6(10(16)14(2)3)15-9(7-4-5-7)8(11(17)18)12-13-15/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyLUCVWUNHCVOTFB-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.50
Rot. Bonds4

About 5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid

5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (PubChem CID 62053744) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
PubChem CID62053744
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCC(C(=O)N(C)C)n1nnc(C(=O)O)c1C1CC1
InChIInChI=1S/C11H16N4O3/c1-6(10(16)14(2)3)15-9(7-4-5-7)8(11(17)18)12-13-15/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyLUCVWUNHCVOTFB-UHFFFAOYSA-N
XLogP0.50
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 5-cyclopropyl-1-propan-2-yltriazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (CID 62053744) is 5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is CC(C(=O)N(C)C)n1nnc(C(=O)O)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The InChIKey is LUCVWUNHCVOTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-6(10(16)14(2)3)15-9(7-4-5-7)8(11(17)18)12-13-15/h6-7H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 62053744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).