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

C20H21N3O4S — CID 3053073

IUPAC5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCOc1ccc(-c2nnc(SC)nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-24-14-8-6-12(10-16(14)26-3)18-19(22-23-20(21-18)28-5)13-7-9-15(25-2)17(11-13)27-4/h6-11H,1-5H3
InChIKeyNWTTWOYCQUPIDT-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.96
Rot. Bonds7

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

5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine (PubChem CID 3053073) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine
PubChem CID3053073
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCOc1ccc(-c2nnc(SC)nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-24-14-8-6-12(10-16(14)26-3)18-19(22-23-20(21-18)28-5)13-7-9-15(25-2)17(11-13)27-4/h6-11H,1-5H3
InChIKeyNWTTWOYCQUPIDT-UHFFFAOYSA-N
XLogP3.96
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine?
The IUPAC name of 5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine (CID 3053073) is 5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine?
The canonical SMILES for 5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine is COc1ccc(-c2nnc(SC)nc2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine?
The InChIKey is NWTTWOYCQUPIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-24-14-8-6-12(10-16(14)26-3)18-19(22-23-20(21-18)28-5)13-7-9-15(25-2)17(11-13)27-4/h6-11H,1-5H3.
What are the key properties of 5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine?
5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine has a molecular weight of 399.47 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 3053073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).