3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C17H17N5O2S — CID 9259049

IUPAC3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H17N5O2S/c25-17-20-19-16(15-2-1-9-24-15)22(17)18-12-13-3-5-14(6-4-13)21-7-10-23-11-8-21/h1-6,9,12H,7-8,10-11H2,(H,20,25)/b18-12-
InChIKeyOEMNFAQGJGDZMC-PDGQHHTCSA-N
MW355.42 g/mol
LogP2.92
Rot. Bonds4

About 3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9259049) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9259049
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H17N5O2S/c25-17-20-19-16(15-2-1-9-24-15)22(17)18-12-13-3-5-14(6-4-13)21-7-10-23-11-8-21/h1-6,9,12H,7-8,10-11H2,(H,20,25)/b18-12-
InChIKeyOEMNFAQGJGDZMC-PDGQHHTCSA-N
XLogP2.92
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9259049) is 3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1/N=C\c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is OEMNFAQGJGDZMC-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H17N5O2S/c25-17-20-19-16(15-2-1-9-24-15)22(17)18-12-13-3-5-14(6-4-13)21-7-10-23-11-8-21/h1-6,9,12H,7-8,10-11H2,(H,20,25)/b18-12-.
What are the key properties of 3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 355.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9259049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).