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

C16H11ClF2N4OS — CID 3898742

IUPAC4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)Oc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H11ClF2N4OS/c17-12-5-1-10(2-6-12)9-20-23-14(21-22-16(23)25)11-3-7-13(8-4-11)24-15(18)19/h1-9,15H,(H,22,25)
InChIKeyYCQPEBRRZNGSNT-UHFFFAOYSA-N
MW380.81 g/mol
LogP4.74
Rot. Bonds5

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

4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3898742) has the molecular formula C16H11ClF2N4OS and a molecular weight of 380.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID3898742
Molecular FormulaC16H11ClF2N4OS
Molecular Weight380.81 g/mol
Exact Mass380.03
IUPAC Name4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)Oc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H11ClF2N4OS/c17-12-5-1-10(2-6-12)9-20-23-14(21-22-16(23)25)11-3-7-13(8-4-11)24-15(18)19/h1-9,15H,(H,22,25)
InChIKeyYCQPEBRRZNGSNT-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 4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (CID 3898742) is 4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)Oc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YCQPEBRRZNGSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N4OS/c17-12-5-1-10(2-6-12)9-20-23-14(21-22-16(23)25)11-3-7-13(8-4-11)24-15(18)19/h1-9,15H,(H,22,25).
What are the key properties of 4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-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 4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3898742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).