1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid

C11H18N4O3 — CID 62054353

IUPAC1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CCC(=O)N(C)C
InChIInChI=1S/C11H18N4O3/c1-7(2)10-9(11(17)18)12-13-15(10)6-5-8(16)14(3)4/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyQOFYZRUUDQZPCW-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.58
Rot. Bonds5

About 1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62054353) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62054353
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CCC(=O)N(C)C
InChIInChI=1S/C11H18N4O3/c1-7(2)10-9(11(17)18)12-13-15(10)6-5-8(16)14(3)4/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyQOFYZRUUDQZPCW-UHFFFAOYSA-N
XLogP0.58
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 62054353) is 1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1CCC(=O)N(C)C.
What is the InChIKey of 1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is QOFYZRUUDQZPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(2)10-9(11(17)18)12-13-15(10)6-5-8(16)14(3)4/h7H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62054353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).