4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione

C13H12N4OS — CID 4726829

IUPAC4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1NCc1ccco1
InChIInChI=1S/C13H12N4OS/c19-13-16-15-12(10-5-2-1-3-6-10)17(13)14-9-11-7-4-8-18-11/h1-8,14H,9H2,(H,16,19)
InChIKeyVUQMAYXBBMNHBA-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.94
Rot. Bonds4

About 4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 4726829) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID4726829
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1NCc1ccco1
InChIInChI=1S/C13H12N4OS/c19-13-16-15-12(10-5-2-1-3-6-10)17(13)14-9-11-7-4-8-18-11/h1-8,14H,9H2,(H,16,19)
InChIKeyVUQMAYXBBMNHBA-UHFFFAOYSA-N
XLogP2.94
TPSA58.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 4726829) is 4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1NCc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VUQMAYXBBMNHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c19-13-16-15-12(10-5-2-1-3-6-10)17(13)14-9-11-7-4-8-18-11/h1-8,14H,9H2,(H,16,19).
What are the key properties of 4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 272.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).