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

C21H19F3N6O3S — CID 3452366

IUPACN-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]-1-(3,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(C=Nn2cnn3c(SCc4cccc(C(F)(F)F)c4)nnc23)cc(OC)c1OC
InChIInChI=1S/C21H19F3N6O3S/c1-31-16-8-14(9-17(32-2)18(16)33-3)10-25-29-12-26-30-19(29)27-28-20(30)34-11-13-5-4-6-15(7-13)21(22,23)24/h4-10,12H,11H2,1-3H3
InChIKeyUMPRKHHNQCWTOF-UHFFFAOYSA-N
MW492.48 g/mol
LogP4.14
Rot. Bonds8

About 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

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 (PubChem CID 3452366) has the molecular formula C21H19F3N6O3S and a molecular weight of 492.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]-1-(3,4,5-trimethoxyphenyl)methanimine
PubChem CID3452366
Molecular FormulaC21H19F3N6O3S
Molecular Weight492.48 g/mol
Exact Mass492.12
IUPAC NameN-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]-1-(3,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(C=Nn2cnn3c(SCc4cccc(C(F)(F)F)c4)nnc23)cc(OC)c1OC
InChIInChI=1S/C21H19F3N6O3S/c1-31-16-8-14(9-17(32-2)18(16)33-3)10-25-29-12-26-30-19(29)27-28-20(30)34-11-13-5-4-6-15(7-13)21(22,23)24/h4-10,12H,11H2,1-3H3
InChIKeyUMPRKHHNQCWTOF-UHFFFAOYSA-N
XLogP4.14
TPSA88.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C=Nn2cnn3c(SCc4cccc(C(F)(F)F)c4)nnc23)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is UMPRKHHNQCWTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3S/c1-31-16-8-14(9-17(32-2)18(16)33-3)10-25-29-12-26-30-19(29)27-28-20(30)34-11-13-5-4-6-15(7-13)21(22,23)24/h4-10,12H,11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 492.48 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3452366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).