4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C21H17FN4O2S — CID 9244031

IUPAC4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2/N=C\c2ccc(-c3ccccc3F)o2)cc1
InChIInChI=1S/C21H17FN4O2S/c1-27-15-8-6-14(7-9-15)12-20-24-25-21(29)26(20)23-13-16-10-11-19(28-16)17-4-2-3-5-18(17)22/h2-11,13H,12H2,1H3,(H,25,29)/b23-13-
InChIKeyFDKFEYCYKFQKJU-QRVIBDJDSA-N
MW408.46 g/mol
LogP4.82
Rot. Bonds6

About 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 9244031) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID9244031
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2/N=C\c2ccc(-c3ccccc3F)o2)cc1
InChIInChI=1S/C21H17FN4O2S/c1-27-15-8-6-14(7-9-15)12-20-24-25-21(29)26(20)23-13-16-10-11-19(28-16)17-4-2-3-5-18(17)22/h2-11,13H,12H2,1H3,(H,25,29)/b23-13-
InChIKeyFDKFEYCYKFQKJU-QRVIBDJDSA-N
XLogP4.82
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 9244031) is 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(Cc2n[nH]c(=S)n2/N=C\c2ccc(-c3ccccc3F)o2)cc1.
What is the InChIKey of 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FDKFEYCYKFQKJU-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-27-15-8-6-14(7-9-15)12-20-24-25-21(29)26(20)23-13-16-10-11-19(28-16)17-4-2-3-5-18(17)22/h2-11,13H,12H2,1H3,(H,25,29)/b23-13-.
What are the key properties of 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 408.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9244031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).