3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine

C22H25N3O2S — CID 20549284

IUPAC3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine
SMILESCSc1nnc(-c2ccc(OC(C)C)cc2)c(-c2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C22H25N3O2S/c1-14(2)26-18-10-6-16(7-11-18)20-21(24-25-22(23-20)28-5)17-8-12-19(13-9-17)27-15(3)4/h6-15H,1-5H3
InChIKeyARELCRQGOORHSB-UHFFFAOYSA-N
MW395.53 g/mol
LogP5.50
Rot. Bonds7

About 3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine

3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine (PubChem CID 20549284) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine.

Molecular Properties

Compound Name3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine
PubChem CID20549284
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine
SMILESCSc1nnc(-c2ccc(OC(C)C)cc2)c(-c2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C22H25N3O2S/c1-14(2)26-18-10-6-16(7-11-18)20-21(24-25-22(23-20)28-5)17-8-12-19(13-9-17)27-15(3)4/h6-15H,1-5H3
InChIKeyARELCRQGOORHSB-UHFFFAOYSA-N
XLogP5.50
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine?
The IUPAC name of 3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine (CID 20549284) is 3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine.
What is the SMILES notation for 3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine?
The canonical SMILES for 3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine is CSc1nnc(-c2ccc(OC(C)C)cc2)c(-c2ccc(OC(C)C)cc2)n1.
What is the InChIKey of 3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine?
The InChIKey is ARELCRQGOORHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14(2)26-18-10-6-16(7-11-18)20-21(24-25-22(23-20)28-5)17-8-12-19(13-9-17)27-15(3)4/h6-15H,1-5H3.
What are the key properties of 3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine?
3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine has a molecular weight of 395.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine is sourced from PubChem (CID 20549284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).