1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid

C13H16N4O3S — CID 102645312

IUPAC1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCC(C)NC(=O)CCn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C13H16N4O3S/c1-8(2)14-10(18)5-6-17-12(9-4-3-7-21-9)11(13(19)20)15-16-17/h3-4,7-8H,5-6H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyLPIOGBGNVMDBFC-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.62
Rot. Bonds6

About 1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid

1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 102645312) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID102645312
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCC(C)NC(=O)CCn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C13H16N4O3S/c1-8(2)14-10(18)5-6-17-12(9-4-3-7-21-9)11(13(19)20)15-16-17/h3-4,7-8H,5-6H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyLPIOGBGNVMDBFC-UHFFFAOYSA-N
XLogP1.62
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-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

Related Compounds

1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645359
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645388
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645327
ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645488
1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645254
1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645256
1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645132

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid (CID 102645312) is 1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid is CC(C)NC(=O)CCn1nnc(C(=O)O)c1-c1cccs1.
What is the InChIKey of 1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is LPIOGBGNVMDBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8(2)14-10(18)5-6-17-12(9-4-3-7-21-9)11(13(19)20)15-16-17/h3-4,7-8H,5-6H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).