2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

C12H18N4O3S — CID 63791534

IUPAC2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)CCn1cncn1
InChIInChI=1S/C12H18N4O3S/c1-2-3-11-16(9(6-20-11)12(18)19)10(17)4-5-15-8-13-7-14-15/h7-9,11H,2-6H2,1H3,(H,18,19)
InChIKeyAQOZUVFETMMSBQ-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.82
Rot. Bonds6

About 2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791534) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791534
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)CCn1cncn1
InChIInChI=1S/C12H18N4O3S/c1-2-3-11-16(9(6-20-11)12(18)19)10(17)4-5-15-8-13-7-14-15/h7-9,11H,2-6H2,1H3,(H,18,19)
InChIKeyAQOZUVFETMMSBQ-UHFFFAOYSA-N
XLogP0.82
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57018308
(2R)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28788976
(2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28788978
(4R)-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 28791237
(4R)-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 28791269
4-(methylthio)-2-{[3-(1H-1,2,4-triazol-1-yl)propanoyl]amino}butanoic acid
CID 43210984
3-[2-(1,2,4-Triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211283
3-[3-(1,2,4-Triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211285
3-[2-(1,2,4-Triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211292
3-[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359423
3-[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359537
2-[Methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 55096679

Frequently Asked Questions

What is the IUPAC name of 2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 63791534) is 2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)CCn1cncn1.
What is the InChIKey of 2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AQOZUVFETMMSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-2-3-11-16(9(6-20-11)12(18)19)10(17)4-5-15-8-13-7-14-15/h7-9,11H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).