5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine

C4H7N5S — CID 140976323

IUPAC5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine
SMILESc1n[nH]c(C2NCNS2)n1
InChIInChI=1S/C4H7N5S/c1-5-3(9-7-1)4-6-2-8-10-4/h1,4,6,8H,2H2,(H,5,7,9)
InChIKeyYUHYDLNATMTNNG-UHFFFAOYSA-N
MW157.20 g/mol
LogP-0.40
Rot. Bonds1

About 5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine

5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine (PubChem CID 140976323) has the molecular formula C4H7N5S and a molecular weight of 157.20 g/mol. Its IUPAC name is 5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine.

Molecular Properties

Compound Name5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine
PubChem CID140976323
Molecular FormulaC4H7N5S
Molecular Weight157.20 g/mol
Exact Mass157.04
IUPAC Name5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine
SMILESc1n[nH]c(C2NCNS2)n1
InChIInChI=1S/C4H7N5S/c1-5-3(9-7-1)4-6-2-8-10-4/h1,4,6,8H,2H2,(H,5,7,9)
InChIKeyYUHYDLNATMTNNG-UHFFFAOYSA-N
XLogP-0.40
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine?
The IUPAC name of 5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine (CID 140976323) is 5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine.
What is the SMILES notation for 5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine?
The canonical SMILES for 5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine is c1n[nH]c(C2NCNS2)n1.
What is the InChIKey of 5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine?
The InChIKey is YUHYDLNATMTNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N5S/c1-5-3(9-7-1)4-6-2-8-10-4/h1,4,6,8H,2H2,(H,5,7,9).
What are the key properties of 5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine?
5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine has a molecular weight of 157.20 g/mol, XLogP of -0.40, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazolidine is sourced from PubChem (CID 140976323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).