5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine

C23H19F3N4O2S — CID 118586274

IUPAC5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine
SMILESCOc1ccc(Nc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H19F3N4O2S/c1-31-20-11-8-15(12-21(20)32-2)27-22-28-29-23(30(22)16-9-6-14(24)7-10-16)33-13-17-18(25)4-3-5-19(17)26/h3-12H,13H2,1-2H3,(H,27,28)
InChIKeyABQUGNJECWNJQN-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.74
Rot. Bonds8

About 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine

5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine (PubChem CID 118586274) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine
PubChem CID118586274
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Name5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine
SMILESCOc1ccc(Nc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H19F3N4O2S/c1-31-20-11-8-15(12-21(20)32-2)27-22-28-29-23(30(22)16-9-6-14(24)7-10-16)33-13-17-18(25)4-3-5-19(17)26/h3-12H,13H2,1-2H3,(H,27,28)
InChIKeyABQUGNJECWNJQN-UHFFFAOYSA-N
XLogP5.74
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine (CID 118586274) is 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine is COc1ccc(Nc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine?
The InChIKey is ABQUGNJECWNJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-31-20-11-8-15(12-21(20)32-2)27-22-28-29-23(30(22)16-9-6-14(24)7-10-16)33-13-17-18(25)4-3-5-19(17)26/h3-12H,13H2,1-2H3,(H,27,28).
What are the key properties of 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine?
5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine has a molecular weight of 472.49 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 118586274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).