3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

C9H13N5O2S — CID 54885192

IUPAC3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESO=C(CCN1CCSC1=O)NCc1ncn[nH]1
InChIInChI=1S/C9H13N5O2S/c15-8(10-5-7-11-6-12-13-7)1-2-14-3-4-17-9(14)16/h6H,1-5H2,(H,10,15)(H,11,12,13)
InChIKeyXRNDJMDMSCAQNY-UHFFFAOYSA-N
MW255.30 g/mol
LogP-0.02
Rot. Bonds5

About 3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 54885192) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID54885192
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESO=C(CCN1CCSC1=O)NCc1ncn[nH]1
InChIInChI=1S/C9H13N5O2S/c15-8(10-5-7-11-6-12-13-7)1-2-14-3-4-17-9(14)16/h6H,1-5H2,(H,10,15)(H,11,12,13)
InChIKeyXRNDJMDMSCAQNY-UHFFFAOYSA-N
XLogP-0.02
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The IUPAC name of 3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 54885192) is 3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for 3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is O=C(CCN1CCSC1=O)NCc1ncn[nH]1.
What is the InChIKey of 3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is XRNDJMDMSCAQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c15-8(10-5-7-11-6-12-13-7)1-2-14-3-4-17-9(14)16/h6H,1-5H2,(H,10,15)(H,11,12,13).
What are the key properties of 3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 255.30 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is sourced from PubChem (CID 54885192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).