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

C24H21F3N4O2S — CID 118586282

IUPAC5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(N(C)c2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H21F3N4O2S/c1-30(17-11-12-21(32-2)22(13-17)33-3)23-28-29-24(31(23)16-9-7-15(25)8-10-16)34-14-18-19(26)5-4-6-20(18)27/h4-13H,14H2,1-3H3
InChIKeyIBAUFLYJKHGLLI-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.76
Rot. Bonds8

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

5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine (PubChem CID 118586282) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine
PubChem CID118586282
Molecular FormulaC24H21F3N4O2S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(N(C)c2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H21F3N4O2S/c1-30(17-11-12-21(32-2)22(13-17)33-3)23-28-29-24(31(23)16-9-7-15(25)8-10-16)34-14-18-19(26)5-4-6-20(18)27/h4-13H,14H2,1-3H3
InChIKeyIBAUFLYJKHGLLI-UHFFFAOYSA-N
XLogP5.76
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.76
H-Bond Donors ≤ 50
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)-N-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine (CID 118586282) is 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine is COc1ccc(N(C)c2nnc(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)-N-methyl-1,2,4-triazol-3-amine?
The InChIKey is IBAUFLYJKHGLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-30(17-11-12-21(32-2)22(13-17)33-3)23-28-29-24(31(23)16-9-7-15(25)8-10-16)34-14-18-19(26)5-4-6-20(18)27/h4-13H,14H2,1-3H3.
What are the key properties of 5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine?
5-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine has a molecular weight of 486.52 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 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)-N-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 118586282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).