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

C16H12F2N4OS — CID 4521316

IUPAC4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)Oc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2)cc1
InChIInChI=1S/C16H12F2N4OS/c17-15(18)23-13-8-6-12(7-9-13)14-20-21-16(24)22(14)19-10-11-4-2-1-3-5-11/h1-10,15H,(H,21,24)
InChIKeyQMSLPUFKHXHEEU-UHFFFAOYSA-N
MW346.36 g/mol
LogP4.09
Rot. Bonds5

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

4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4521316) has the molecular formula C16H12F2N4OS and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID4521316
Molecular FormulaC16H12F2N4OS
Molecular Weight346.36 g/mol
Exact Mass346.07
IUPAC Name4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)Oc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2)cc1
InChIInChI=1S/C16H12F2N4OS/c17-15(18)23-13-8-6-12(7-9-13)14-20-21-16(24)22(14)19-10-11-4-2-1-3-5-11/h1-10,15H,(H,21,24)
InChIKeyQMSLPUFKHXHEEU-UHFFFAOYSA-N
XLogP4.09
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.09
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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Related Compounds

4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18225960
3-[4-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3584640
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6905981
3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3582553
3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4046174
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4642501
4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
[4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
CID 110520353
3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 11937707
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051

Frequently Asked Questions

What is the IUPAC name of 4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (CID 4521316) is 4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)Oc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2)cc1.
What is the InChIKey of 4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is QMSLPUFKHXHEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4OS/c17-15(18)23-13-8-6-12(7-9-13)14-20-21-16(24)22(14)19-10-11-4-2-1-3-5-11/h1-10,15H,(H,21,24).
What are the key properties of 4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 346.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4521316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).