1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid

C12H18N4O3 — CID 55029511

IUPAC1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CC(=O)N(C)C1CC1
InChIInChI=1S/C12H18N4O3/c1-7(2)11-10(12(18)19)13-14-16(11)6-9(17)15(3)8-4-5-8/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyDSWQAECJIHPXOP-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.72
Rot. Bonds5

About 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 55029511) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID55029511
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CC(=O)N(C)C1CC1
InChIInChI=1S/C12H18N4O3/c1-7(2)11-10(12(18)19)13-14-16(11)6-9(17)15(3)8-4-5-8/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyDSWQAECJIHPXOP-UHFFFAOYSA-N
XLogP0.72
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 55029511) is 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1CC(=O)N(C)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is DSWQAECJIHPXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-7(2)11-10(12(18)19)13-14-16(11)6-9(17)15(3)8-4-5-8/h7-8H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 55029511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).