1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid

C11H18N4O3 — CID 62053682

IUPAC1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1C(C)C(=O)N(C)C
InChIInChI=1S/C11H18N4O3/c1-6(2)9-8(11(17)18)12-13-15(9)7(3)10(16)14(4)5/h6-7H,1-5H3,(H,17,18)
InChIKeyOSGNIWVKUDVDRS-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.75
Rot. Bonds4

About 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid

1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62053682) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62053682
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1C(C)C(=O)N(C)C
InChIInChI=1S/C11H18N4O3/c1-6(2)9-8(11(17)18)12-13-15(9)7(3)10(16)14(4)5/h6-7H,1-5H3,(H,17,18)
InChIKeyOSGNIWVKUDVDRS-UHFFFAOYSA-N
XLogP0.75
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid (CID 62053682) is 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1C(C)C(=O)N(C)C.
What is the InChIKey of 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is OSGNIWVKUDVDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-6(2)9-8(11(17)18)12-13-15(9)7(3)10(16)14(4)5/h6-7H,1-5H3,(H,17,18).
What are the key properties of 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62053682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).