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

C16H11ClF2N4OS — CID 3935957

IUPAC3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFC(F)Oc1ccc(C=Nn2c(-c3ccccc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C16H11ClF2N4OS/c17-13-4-2-1-3-12(13)14-21-22-16(25)23(14)20-9-10-5-7-11(8-6-10)24-15(18)19/h1-9,15H,(H,22,25)
InChIKeyCMUFHDUKLREMIN-UHFFFAOYSA-N
MW380.81 g/mol
LogP4.74
Rot. Bonds5

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

3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 3935957) has the molecular formula C16H11ClF2N4OS and a molecular weight of 380.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID3935957
Molecular FormulaC16H11ClF2N4OS
Molecular Weight380.81 g/mol
Exact Mass380.03
IUPAC Name3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFC(F)Oc1ccc(C=Nn2c(-c3ccccc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C16H11ClF2N4OS/c17-13-4-2-1-3-12(13)14-21-22-16(25)23(14)20-9-10-5-7-11(8-6-10)24-15(18)19/h1-9,15H,(H,22,25)
InChIKeyCMUFHDUKLREMIN-UHFFFAOYSA-N
XLogP4.74
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 54.74
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-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 3935957) is 3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is FC(F)Oc1ccc(C=Nn2c(-c3ccccc3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CMUFHDUKLREMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N4OS/c17-13-4-2-1-3-12(13)14-21-22-16(25)23(14)20-9-10-5-7-11(8-6-10)24-15(18)19/h1-9,15H,(H,22,25).
What are the key properties of 3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 380.81 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3935957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).