3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione

C18H15N3OS — CID 53301906

IUPAC3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1cccc2ccccc12)n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C18H15N3OS/c1-12(14-9-4-7-13-6-2-3-8-15(13)14)21-17(19-20-18(21)23)16-10-5-11-22-16/h2-12H,1H3,(H,20,23)
InChIKeyCZWZHDFZVDBUIG-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.96
Rot. Bonds3

About 3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione

3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 53301906) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID53301906
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1cccc2ccccc12)n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C18H15N3OS/c1-12(14-9-4-7-13-6-2-3-8-15(13)14)21-17(19-20-18(21)23)16-10-5-11-22-16/h2-12H,1H3,(H,20,23)
InChIKeyCZWZHDFZVDBUIG-UHFFFAOYSA-N
XLogP4.96
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.96
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 3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione (CID 53301906) is 3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione is CC(c1cccc2ccccc12)n1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CZWZHDFZVDBUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-12(14-9-4-7-13-6-2-3-8-15(13)14)21-17(19-20-18(21)23)16-10-5-11-22-16/h2-12H,1H3,(H,20,23).
What are the key properties of 3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 321.41 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-(1-naphthalen-1-ylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53301906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).