3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H20N4O2S — CID 6879906

IUPAC3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCCOc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C18H20N4O2S/c1-2-3-4-11-23-15-9-7-14(8-10-15)13-19-22-17(20-21-18(22)25)16-6-5-12-24-16/h5-10,12-13H,2-4,11H2,1H3,(H,21,25)/b19-13+
InChIKeyUGVKLIWWPNMURO-CPNJWEJPSA-N
MW356.45 g/mol
LogP4.65
Rot. Bonds8

About 3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6879906) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6879906
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCCOc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C18H20N4O2S/c1-2-3-4-11-23-15-9-7-14(8-10-15)13-19-22-17(20-21-18(22)25)16-6-5-12-24-16/h5-10,12-13H,2-4,11H2,1H3,(H,21,25)/b19-13+
InChIKeyUGVKLIWWPNMURO-CPNJWEJPSA-N
XLogP4.65
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6879906) is 3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCCOc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UGVKLIWWPNMURO-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-2-3-4-11-23-15-9-7-14(8-10-15)13-19-22-17(20-21-18(22)25)16-6-5-12-24-16/h5-10,12-13H,2-4,11H2,1H3,(H,21,25)/b19-13+.
What are the key properties of 3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 356.45 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).