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

C10H16N4O3 — CID 62054178

IUPAC1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CC(=O)N(C)C
InChIInChI=1S/C10H16N4O3/c1-6(2)9-8(10(16)17)11-12-14(9)5-7(15)13(3)4/h6H,5H2,1-4H3,(H,16,17)
InChIKeyNAHNMEAQORPZJL-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.19
Rot. Bonds4

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

1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62054178) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62054178
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CC(=O)N(C)C
InChIInChI=1S/C10H16N4O3/c1-6(2)9-8(10(16)17)11-12-14(9)5-7(15)13(3)4/h6H,5H2,1-4H3,(H,16,17)
InChIKeyNAHNMEAQORPZJL-UHFFFAOYSA-N
XLogP0.19
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 62054178) is 1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1CC(=O)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is NAHNMEAQORPZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-6(2)9-8(10(16)17)11-12-14(9)5-7(15)13(3)4/h6H,5H2,1-4H3,(H,16,17).
What are the key properties of 1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62054178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).