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

C12H12F2N4O2S — CID 9358776

IUPAC4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(C)n[nH]c2=S)cc1OC(F)F
InChIInChI=1S/C12H12F2N4O2S/c1-7-16-17-12(21)18(7)15-6-8-3-4-9(19-2)10(5-8)20-11(13)14/h3-6,11H,1-2H3,(H,17,21)/b15-6-
InChIKeyWPMYZGHHVJPKOC-UUASQNMZSA-N
MW314.32 g/mol
LogP2.74
Rot. Bonds5

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

4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 9358776) has the molecular formula C12H12F2N4O2S and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID9358776
Molecular FormulaC12H12F2N4O2S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(C)n[nH]c2=S)cc1OC(F)F
InChIInChI=1S/C12H12F2N4O2S/c1-7-16-17-12(21)18(7)15-6-8-3-4-9(19-2)10(5-8)20-11(13)14/h3-6,11H,1-2H3,(H,17,21)/b15-6-
InChIKeyWPMYZGHHVJPKOC-UUASQNMZSA-N
XLogP2.74
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.74
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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Related Compounds

4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 8860248
3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411791
4-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7698064
4-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110341353
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5395869
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234
4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 40825742
4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672189
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 1186543
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794
4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110519161
4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872891

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 9358776) is 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N\n2c(C)n[nH]c2=S)cc1OC(F)F.
What is the InChIKey of 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WPMYZGHHVJPKOC-UUASQNMZSA-N. The full InChI is InChI=1S/C12H12F2N4O2S/c1-7-16-17-12(21)18(7)15-6-8-3-4-9(19-2)10(5-8)20-11(13)14/h3-6,11H,1-2H3,(H,17,21)/b15-6-.
What are the key properties of 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 314.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).