5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine

C18H17N3O3S2 — CID 73334567

IUPAC5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine
SMILESCOc1ccc(-c2nc(SC)nnc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H17N3O3S2/c1-24-14-8-4-12(5-9-14)16-17(20-21-18(19-16)25-2)13-6-10-15(11-7-13)26(3,22)23/h4-11H,1-3H3
InChIKeyATDQDQLMBRWASH-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.34
Rot. Bonds5

About 5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine

5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine (PubChem CID 73334567) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine
PubChem CID73334567
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine
SMILESCOc1ccc(-c2nc(SC)nnc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H17N3O3S2/c1-24-14-8-4-12(5-9-14)16-17(20-21-18(19-16)25-2)13-6-10-15(11-7-13)26(3,22)23/h4-11H,1-3H3
InChIKeyATDQDQLMBRWASH-UHFFFAOYSA-N
XLogP3.34
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine
CID 73334565
6-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-3-methylsulfanyl-1,2,4-triazine
CID 20549290
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine
CID 20549284
1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
CID 23370545
3-methylsulfanyl-5-(3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-yl)-6-phenyl-1,2,4-triazine
CID 15564624
N-[4-(acetylsulfamoyl)phenyl]-3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 25035336
3,4-bis(4-methoxyphenyl)-6-methylsulfanylpyridazine
CID 18760018
N-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
CID 17398323
5-(4-methylphenyl)-3-methylsulfanyl-6-pyridin-3-yl-1,2,4-triazine
CID 67430647
6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 3163224
1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 10523251

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine?
The IUPAC name of 5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine (CID 73334567) is 5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine?
The canonical SMILES for 5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine is COc1ccc(-c2nc(SC)nnc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine?
The InChIKey is ATDQDQLMBRWASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-24-14-8-4-12(5-9-14)16-17(20-21-18(19-16)25-2)13-6-10-15(11-7-13)26(3,22)23/h4-11H,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine?
5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine has a molecular weight of 387.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine is sourced from PubChem (CID 73334567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).