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

C10H14N4O3S — CID 63790564

IUPAC2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)CCn1cncn1
InChIInChI=1S/C10H14N4O3S/c1-7-14(8(4-18-7)10(16)17)9(15)2-3-13-6-11-5-12-13/h5-8H,2-4H2,1H3,(H,16,17)
InChIKeyJVBHFOWCYUFTEZ-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.04
Rot. Bonds4

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

2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63790564) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63790564
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)CCn1cncn1
InChIInChI=1S/C10H14N4O3S/c1-7-14(8(4-18-7)10(16)17)9(15)2-3-13-6-11-5-12-13/h5-8H,2-4H2,1H3,(H,16,17)
InChIKeyJVBHFOWCYUFTEZ-UHFFFAOYSA-N
XLogP0.04
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 63790564) is 2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)CCn1cncn1.
What is the InChIKey of 2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JVBHFOWCYUFTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c1-7-14(8(4-18-7)10(16)17)9(15)2-3-13-6-11-5-12-13/h5-8H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63790564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).