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

C15H12F2N4O3S — CID 9461589

IUPAC4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1OC(F)F
InChIInChI=1S/C15H12F2N4O3S/c1-22-10-5-4-9(7-12(10)24-14(16)17)8-18-21-13(19-20-15(21)25)11-3-2-6-23-11/h2-8,14H,1H3,(H,20,25)/b18-8-
InChIKeyUFLPKOPZFGVFBM-LSCVHKIXSA-N
MW366.35 g/mol
LogP3.69
Rot. Bonds6

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

4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 9461589) has the molecular formula C15H12F2N4O3S and a molecular weight of 366.35 g/mol. Its IUPAC name is 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID9461589
Molecular FormulaC15H12F2N4O3S
Molecular Weight366.35 g/mol
Exact Mass366.06
IUPAC Name4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1OC(F)F
InChIInChI=1S/C15H12F2N4O3S/c1-22-10-5-4-9(7-12(10)24-14(16)17)8-18-21-13(19-20-15(21)25)11-3-2-6-23-11/h2-8,14H,1H3,(H,20,25)/b18-8-
InChIKeyUFLPKOPZFGVFBM-LSCVHKIXSA-N
XLogP3.69
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 9461589) is 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N\n2c(-c3ccco3)n[nH]c2=S)cc1OC(F)F.
What is the InChIKey of 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UFLPKOPZFGVFBM-LSCVHKIXSA-N. The full InChI is InChI=1S/C15H12F2N4O3S/c1-22-10-5-4-9(7-12(10)24-14(16)17)8-18-21-13(19-20-15(21)25)11-3-2-6-23-11/h2-8,14H,1H3,(H,20,25)/b18-8-.
What are the key properties of 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 366.35 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9461589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).