N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide

C8H11N5O3S — CID 104817472

IUPACN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESCCOc1n[nH]c(NC(=O)C2CSC(=O)N2)n1
InChIInChI=1S/C8H11N5O3S/c1-2-16-7-11-6(12-13-7)10-5(14)4-3-17-8(15)9-4/h4H,2-3H2,1H3,(H,9,15)(H2,10,11,12,13,14)
InChIKeyZVFCUZCRFDQCNO-UHFFFAOYSA-N
MW257.27 g/mol
LogP-0.03
Rot. Bonds4

About N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide (PubChem CID 104817472) has the molecular formula C8H11N5O3S and a molecular weight of 257.27 g/mol. Its IUPAC name is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide
PubChem CID104817472
Molecular FormulaC8H11N5O3S
Molecular Weight257.27 g/mol
Exact Mass257.06
IUPAC NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESCCOc1n[nH]c(NC(=O)C2CSC(=O)N2)n1
InChIInChI=1S/C8H11N5O3S/c1-2-16-7-11-6(12-13-7)10-5(14)4-3-17-8(15)9-4/h4H,2-3H2,1H3,(H,9,15)(H2,10,11,12,13,14)
InChIKeyZVFCUZCRFDQCNO-UHFFFAOYSA-N
XLogP-0.03
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide (CID 104817472) is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide is CCOc1n[nH]c(NC(=O)C2CSC(=O)N2)n1.
What is the InChIKey of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide?
The InChIKey is ZVFCUZCRFDQCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O3S/c1-2-16-7-11-6(12-13-7)10-5(14)4-3-17-8(15)9-4/h4H,2-3H2,1H3,(H,9,15)(H2,10,11,12,13,14).
What are the key properties of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide?
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide has a molecular weight of 257.27 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-oxo-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 104817472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).