4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine

C14H17N5S — CID 136824816

IUPAC4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine
SMILESc1ccc(CC2CS/C(=N\CCn3ccnn3)N2)cc1
InChIInChI=1S/C14H17N5S/c1-2-4-12(5-3-1)10-13-11-20-14(17-13)15-6-8-19-9-7-16-18-19/h1-5,7,9,13H,6,8,10-11H2,(H,15,17)
InChIKeyWKCNVNGKQMIBHH-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.58
Rot. Bonds5

About 4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine

4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine (PubChem CID 136824816) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine
PubChem CID136824816
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine
SMILESc1ccc(CC2CS/C(=N\CCn3ccnn3)N2)cc1
InChIInChI=1S/C14H17N5S/c1-2-4-12(5-3-1)10-13-11-20-14(17-13)15-6-8-19-9-7-16-18-19/h1-5,7,9,13H,6,8,10-11H2,(H,15,17)
InChIKeyWKCNVNGKQMIBHH-UHFFFAOYSA-N
XLogP1.58
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine?
The IUPAC name of 4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine (CID 136824816) is 4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine.
What is the SMILES notation for 4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine?
The canonical SMILES for 4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine is c1ccc(CC2CS/C(=N\CCn3ccnn3)N2)cc1.
What is the InChIKey of 4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine?
The InChIKey is WKCNVNGKQMIBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-2-4-12(5-3-1)10-13-11-20-14(17-13)15-6-8-19-9-7-16-18-19/h1-5,7,9,13H,6,8,10-11H2,(H,15,17).
What are the key properties of 4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine?
4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine has a molecular weight of 287.39 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazolidin-2-imine is sourced from PubChem (CID 136824816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).