3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

C16H13FN4OS — CID 933813

IUPAC3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESC/C(C=Nn1c(-c2ccc(F)cc2)n[nH]c1=S)=C/c1ccco1
InChIInChI=1S/C16H13FN4OS/c1-11(9-14-3-2-8-22-14)10-18-21-15(19-20-16(21)23)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,20,23)/b11-9-,18-10?
InChIKeySCWINNPUTGVCOJ-SALNACHASA-N
MW328.37 g/mol
LogP4.28
Rot. Bonds4

About 3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 933813) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID933813
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESC/C(C=Nn1c(-c2ccc(F)cc2)n[nH]c1=S)=C/c1ccco1
InChIInChI=1S/C16H13FN4OS/c1-11(9-14-3-2-8-22-14)10-18-21-15(19-20-16(21)23)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,20,23)/b11-9-,18-10?
InChIKeySCWINNPUTGVCOJ-SALNACHASA-N
XLogP4.28
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 933813) is 3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is C/C(C=Nn1c(-c2ccc(F)cc2)n[nH]c1=S)=C/c1ccco1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SCWINNPUTGVCOJ-SALNACHASA-N. The full InChI is InChI=1S/C16H13FN4OS/c1-11(9-14-3-2-8-22-14)10-18-21-15(19-20-16(21)23)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,20,23)/b11-9-,18-10?.
What are the key properties of 3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 328.37 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 933813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).