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

C17H13ClF2N4OS — CID 6900278

IUPAC2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione
SMILESFC(F)Oc1ccccc1/C=N/n1cnn(Cc2ccccc2Cl)c1=S
InChIInChI=1S/C17H13ClF2N4OS/c18-14-7-3-1-6-13(14)10-23-17(26)24(11-22-23)21-9-12-5-2-4-8-15(12)25-16(19)20/h1-9,11,16H,10H2/b21-9+
InChIKeyUZOVKCHTGNJUBE-ZVBGSRNCSA-N
MW394.83 g/mol
LogP4.60
Rot. Bonds6

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

2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione (PubChem CID 6900278) has the molecular formula C17H13ClF2N4OS and a molecular weight of 394.83 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione
PubChem CID6900278
Molecular FormulaC17H13ClF2N4OS
Molecular Weight394.83 g/mol
Exact Mass394.05
IUPAC Name2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione
SMILESFC(F)Oc1ccccc1/C=N/n1cnn(Cc2ccccc2Cl)c1=S
InChIInChI=1S/C17H13ClF2N4OS/c18-14-7-3-1-6-13(14)10-23-17(26)24(11-22-23)21-9-12-5-2-4-8-15(12)25-16(19)20/h1-9,11,16H,10H2/b21-9+
InChIKeyUZOVKCHTGNJUBE-ZVBGSRNCSA-N
XLogP4.60
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 54.60
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione (CID 6900278) is 2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione is FC(F)Oc1ccccc1/C=N/n1cnn(Cc2ccccc2Cl)c1=S.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione?
The InChIKey is UZOVKCHTGNJUBE-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H13ClF2N4OS/c18-14-7-3-1-6-13(14)10-23-17(26)24(11-22-23)21-9-12-5-2-4-8-15(12)25-16(19)20/h1-9,11,16H,10H2/b21-9+.
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione?
2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione has a molecular weight of 394.83 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione is sourced from PubChem (CID 6900278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).