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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Related Compounds

6-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-3-methylsulfanyl-1,2,4-triazine
CID 20549290
5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine
CID 73334567
3-methylsulfanyl-5-(3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-yl)-6-phenyl-1,2,4-triazine
CID 15564624
2-chloro-5-fluoro-4-(4-propan-2-yloxyphenyl)pyrimidine
CID 79079530
5-(4-methylphenyl)-3-methylsulfanyl-6-pyridin-3-yl-1,2,4-triazine
CID 67430647
5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine
CID 73334565
5,6-diphenyl-3-propan-2-yloxy-1,2,4-triazine
CID 3053062
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine
CID 105371122
2-methyl-4-(4-propan-2-yloxyphenyl)imidazole-1,5-diamine
CID 62483192
2,3-dimethyl-5-(4-propan-2-yloxyphenyl)imidazol-4-amine
CID 55047871
N,N-dimethyl-4-(4-propan-2-yloxyphenyl)aniline
CID 159991714

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).