1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine

C18H11ClF4N6S — CID 3452365

IUPAC1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine
SMILESFc1cccc(Cl)c1C=Nn1cnn2c(SCc3cccc(C(F)(F)F)c3)nnc12
InChIInChI=1S/C18H11ClF4N6S/c19-14-5-2-6-15(20)13(14)8-24-28-10-25-29-16(28)26-27-17(29)30-9-11-3-1-4-12(7-11)18(21,22)23/h1-8,10H,9H2
InChIKeyFMSFGHVTYYBNDU-UHFFFAOYSA-N
MW454.84 g/mol
LogP4.91
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine

1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine (PubChem CID 3452365) has the molecular formula C18H11ClF4N6S and a molecular weight of 454.84 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine
PubChem CID3452365
Molecular FormulaC18H11ClF4N6S
Molecular Weight454.84 g/mol
Exact Mass454.04
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine
SMILESFc1cccc(Cl)c1C=Nn1cnn2c(SCc3cccc(C(F)(F)F)c3)nnc12
InChIInChI=1S/C18H11ClF4N6S/c19-14-5-2-6-15(20)13(14)8-24-28-10-25-29-16(28)26-27-17(29)30-9-11-3-1-4-12(7-11)18(21,22)23/h1-8,10H,9H2
InChIKeyFMSFGHVTYYBNDU-UHFFFAOYSA-N
XLogP4.91
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]-1-(3,4,5-trimethoxyphenyl)methanimine
CID 3452366
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine
CID 6863736
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 2034904
1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52529564
(E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998592
4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 42793972
3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17304867
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44913880
3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2360366
(Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 9244521
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841674

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine (CID 3452365) is 1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine is Fc1cccc(Cl)c1C=Nn1cnn2c(SCc3cccc(C(F)(F)F)c3)nnc12.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine?
The InChIKey is FMSFGHVTYYBNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N6S/c19-14-5-2-6-15(20)13(14)8-24-28-10-25-29-16(28)26-27-17(29)30-9-11-3-1-4-12(7-11)18(21,22)23/h1-8,10H,9H2.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine?
1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine has a molecular weight of 454.84 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine is sourced from PubChem (CID 3452365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).