5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

C17H19N4O2S+ — CID 7409566

IUPAC5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESS=c1n(C[NH+]2CCOCC2)nc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C17H18N4O2S/c24-17-20(13-19-8-11-22-12-9-19)18-16(15-7-4-10-23-15)21(17)14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2/p+1
InChIKeyRWVZWCQJSNSWRE-UHFFFAOYSA-O
MW343.43 g/mol
LogP1.54
Rot. Bonds4

About 5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 7409566) has the molecular formula C17H19N4O2S+ and a molecular weight of 343.43 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
PubChem CID7409566
Molecular FormulaC17H19N4O2S+
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESS=c1n(C[NH+]2CCOCC2)nc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C17H18N4O2S/c24-17-20(13-19-8-11-22-12-9-19)18-16(15-7-4-10-23-15)21(17)14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2/p+1
InChIKeyRWVZWCQJSNSWRE-UHFFFAOYSA-O
XLogP1.54
TPSA49.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione (CID 7409566) is 5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione is S=c1n(C[NH+]2CCOCC2)nc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of 5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is RWVZWCQJSNSWRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O2S/c24-17-20(13-19-8-11-22-12-9-19)18-16(15-7-4-10-23-15)21(17)14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2/p+1.
What are the key properties of 5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 343.43 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 7409566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).