2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

C26H23N3O4S — CID 5296590

IUPAC2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C26H23N3O4S/c1-31-20-10-4-17(5-11-20)23(30)16-34-26-27-24(18-6-12-21(32-2)13-7-18)25(28-29-26)19-8-14-22(33-3)15-9-19/h4-15H,16H2,1-3H3
InChIKeyWIMGANKSRKLIOC-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.21
Rot. Bonds9

About 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 5296590) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID5296590
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C26H23N3O4S/c1-31-20-10-4-17(5-11-20)23(30)16-34-26-27-24(18-6-12-21(32-2)13-7-18)25(28-29-26)19-8-14-22(33-3)15-9-19/h4-15H,16H2,1-3H3
InChIKeyWIMGANKSRKLIOC-UHFFFAOYSA-N
XLogP5.21
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 5296590) is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is WIMGANKSRKLIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-31-20-10-4-17(5-11-20)23(30)16-34-26-27-24(18-6-12-21(32-2)13-7-18)25(28-29-26)19-8-14-22(33-3)15-9-19/h4-15H,16H2,1-3H3.
What are the key properties of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 473.55 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 5296590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).