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

C20H17FN4OS — CID 8864414

IUPAC4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1oc2ccccc2c1/C=N\n1c(Cc2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C20H17FN4OS/c1-2-17-16(15-5-3-4-6-18(15)26-17)12-22-25-19(23-24-20(25)27)11-13-7-9-14(21)10-8-13/h3-10,12H,2,11H2,1H3,(H,24,27)/b22-12-
InChIKeyVJTUPTIXXNPAPH-UUYOSTAYSA-N
MW380.45 g/mol
LogP4.86
Rot. Bonds5

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

4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 8864414) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID8864414
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1oc2ccccc2c1/C=N\n1c(Cc2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C20H17FN4OS/c1-2-17-16(15-5-3-4-6-18(15)26-17)12-22-25-19(23-24-20(25)27)11-13-7-9-14(21)10-8-13/h3-10,12H,2,11H2,1H3,(H,24,27)/b22-12-
InChIKeyVJTUPTIXXNPAPH-UUYOSTAYSA-N
XLogP4.86
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182137
3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 110521048
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181438
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520960
4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182367
3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 882466
3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520253
4-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135812172
4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181863
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
3-[(4-fluorophenyl)methyl]-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 9181289
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 8864414) is 4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is CCc1oc2ccccc2c1/C=N\n1c(Cc2ccc(F)cc2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VJTUPTIXXNPAPH-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-2-17-16(15-5-3-4-6-18(15)26-17)12-22-25-19(23-24-20(25)27)11-13-7-9-14(21)10-8-13/h3-10,12H,2,11H2,1H3,(H,24,27)/b22-12-.
What are the key properties of 4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 380.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8864414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).