N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine

C20H20F2N4OS — CID 23350838

IUPACN-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine
SMILESCOc1ccc(-c2nnc(SC(F)F)n2N=Cc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H20F2N4OS/c1-12-9-13(2)17(14(3)10-12)11-23-26-18(24-25-20(26)28-19(21)22)15-5-7-16(27-4)8-6-15/h5-11,19H,1-4H3
InChIKeyOYKHLAUGXCLEOE-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.08
Rot. Bonds6

About N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine

N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine (PubChem CID 23350838) has the molecular formula C20H20F2N4OS and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine.

Molecular Properties

Compound NameN-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine
PubChem CID23350838
Molecular FormulaC20H20F2N4OS
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC NameN-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine
SMILESCOc1ccc(-c2nnc(SC(F)F)n2N=Cc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H20F2N4OS/c1-12-9-13(2)17(14(3)10-12)11-23-26-18(24-25-20(26)28-19(21)22)15-5-7-16(27-4)8-6-15/h5-11,19H,1-4H3
InChIKeyOYKHLAUGXCLEOE-UHFFFAOYSA-N
XLogP5.08
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine
CID 3286004
(E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
CID 6863722
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7897450
3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7863008
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7863010
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7907267
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 16599554
(2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934833
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934844
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8890451
N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235515
3-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-4-amine
CID 19194749

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine?
The IUPAC name of N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine (CID 23350838) is N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine.
What is the SMILES notation for N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine?
The canonical SMILES for N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine is COc1ccc(-c2nnc(SC(F)F)n2N=Cc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine?
The InChIKey is OYKHLAUGXCLEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4OS/c1-12-9-13(2)17(14(3)10-12)11-23-26-18(24-25-20(26)28-19(21)22)15-5-7-16(27-4)8-6-15/h5-11,19H,1-4H3.
What are the key properties of N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine?
N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine has a molecular weight of 402.47 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine is sourced from PubChem (CID 23350838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).