3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H16F2N4O3S — CID 4046174

IUPAC3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(C=Nn2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)c1OC
InChIInChI=1S/C18H16F2N4O3S/c1-25-14-5-3-4-12(15(14)26-2)10-21-24-16(22-23-18(24)28)11-6-8-13(9-7-11)27-17(19)20/h3-10,17H,1-2H3,(H,23,28)
InChIKeyHTZPQYHZGABJMW-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.11
Rot. Bonds7

About 3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4046174) has the molecular formula C18H16F2N4O3S and a molecular weight of 406.41 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID4046174
Molecular FormulaC18H16F2N4O3S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(C=Nn2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)c1OC
InChIInChI=1S/C18H16F2N4O3S/c1-25-14-5-3-4-12(15(14)26-2)10-21-24-16(22-23-18(24)28)11-6-8-13(9-7-11)27-17(19)20/h3-10,17H,1-2H3,(H,23,28)
InChIKeyHTZPQYHZGABJMW-UHFFFAOYSA-N
XLogP4.11
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.11
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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Related Compounds

4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1416204
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 949499
4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 4521316
3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 936384
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1398830
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18225960
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5424979
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 35653486
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415337
4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 8860248
3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879923

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 4046174) is 3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cccc(C=Nn2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)c1OC.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HTZPQYHZGABJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3S/c1-25-14-5-3-4-12(15(14)26-2)10-21-24-16(22-23-18(24)28)11-6-8-13(9-7-11)27-17(19)20/h3-10,17H,1-2H3,(H,23,28).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 406.41 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4046174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).