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

C14H11FN4O2S — CID 8980199

IUPAC4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1F
InChIInChI=1S/C14H11FN4O2S/c1-20-11-5-4-9(7-10(11)15)8-16-19-13(17-18-14(19)22)12-3-2-6-21-12/h2-8H,1H3,(H,18,22)/b16-8-
InChIKeyVHEGIGYVFKHXLT-PXNMLYILSA-N
MW318.33 g/mol
LogP3.23
Rot. Bonds4

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

4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 8980199) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID8980199
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Name4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1F
InChIInChI=1S/C14H11FN4O2S/c1-20-11-5-4-9(7-10(11)15)8-16-19-13(17-18-14(19)22)12-3-2-6-21-12/h2-8H,1H3,(H,18,22)/b16-8-
InChIKeyVHEGIGYVFKHXLT-PXNMLYILSA-N
XLogP3.23
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.23
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)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 8980199) is 4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1F.
What is the InChIKey of 4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VHEGIGYVFKHXLT-PXNMLYILSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c1-20-11-5-4-9(7-10(11)15)8-16-19-13(17-18-14(19)22)12-3-2-6-21-12/h2-8H,1H3,(H,18,22)/b16-8-.
What are the key properties of 4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 318.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8980199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).