4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

C15H15N3OS — CID 61480439

IUPAC4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C(C)n2c(-c3ccccc3)n[nH]c2=S)o1
InChIInChI=1S/C15H15N3OS/c1-10-8-9-13(19-10)11(2)18-14(16-17-15(18)20)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,17,20)
InChIKeyDGBPWRPXWQFXLA-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.12
Rot. Bonds3

About 4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 61480439) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID61480439
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C(C)n2c(-c3ccccc3)n[nH]c2=S)o1
InChIInChI=1S/C15H15N3OS/c1-10-8-9-13(19-10)11(2)18-14(16-17-15(18)20)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,17,20)
InChIKeyDGBPWRPXWQFXLA-UHFFFAOYSA-N
XLogP4.12
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 61480439) is 4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is Cc1ccc(C(C)n2c(-c3ccccc3)n[nH]c2=S)o1.
What is the InChIKey of 4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DGBPWRPXWQFXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10-8-9-13(19-10)11(2)18-14(16-17-15(18)20)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,17,20).
What are the key properties of 4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 285.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61480439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).