2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one

C7H9N5OS — CID 141220420

IUPAC2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\CCn2cncn2)N1
InChIInChI=1S/C7H9N5OS/c13-6-3-14-7(11-6)9-1-2-12-5-8-4-10-12/h4-5H,1-3H2,(H,9,11,13)
InChIKeyKYTNTVAJBDXWJK-UHFFFAOYSA-N
MW211.25 g/mol
LogP-0.50
Rot. Bonds3

About 2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one

2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one (PubChem CID 141220420) has the molecular formula C7H9N5OS and a molecular weight of 211.25 g/mol. Its IUPAC name is 2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one
PubChem CID141220420
Molecular FormulaC7H9N5OS
Molecular Weight211.25 g/mol
Exact Mass211.05
IUPAC Name2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\CCn2cncn2)N1
InChIInChI=1S/C7H9N5OS/c13-6-3-14-7(11-6)9-1-2-12-5-8-4-10-12/h4-5H,1-3H2,(H,9,11,13)
InChIKeyKYTNTVAJBDXWJK-UHFFFAOYSA-N
XLogP-0.50
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one (CID 141220420) is 2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one is O=C1CS/C(=N\CCn2cncn2)N1.
What is the InChIKey of 2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one?
The InChIKey is KYTNTVAJBDXWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5OS/c13-6-3-14-7(11-6)9-1-2-12-5-8-4-10-12/h4-5H,1-3H2,(H,9,11,13).
What are the key properties of 2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one?
2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one has a molecular weight of 211.25 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 141220420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).