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

C12H16N4O3S — CID 63779487

IUPAC2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C2CC2)N1C(=O)CCn1cncn1
InChIInChI=1S/C12H16N4O3S/c17-10(3-4-15-7-13-6-14-15)16-9(12(18)19)5-20-11(16)8-1-2-8/h6-9,11H,1-5H2,(H,18,19)
InChIKeyNECWPUUAFMGZHI-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.43
Rot. Bonds5

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

2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779487) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779487
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C2CC2)N1C(=O)CCn1cncn1
InChIInChI=1S/C12H16N4O3S/c17-10(3-4-15-7-13-6-14-15)16-9(12(18)19)5-20-11(16)8-1-2-8/h6-9,11H,1-5H2,(H,18,19)
InChIKeyNECWPUUAFMGZHI-UHFFFAOYSA-N
XLogP0.43
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 63779487) is 2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(C2CC2)N1C(=O)CCn1cncn1.
What is the InChIKey of 2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NECWPUUAFMGZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c17-10(3-4-15-7-13-6-14-15)16-9(12(18)19)5-20-11(16)8-1-2-8/h6-9,11H,1-5H2,(H,18,19).
What are the key properties of 2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).