2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C29H30N4O5S — CID 6413347

IUPAC2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H30N4O5S/c1-35-22-10-6-20(7-11-22)27-28(21-8-12-23(36-2)13-9-21)32-33-29(31-27)39-18-26(34)30-16-15-19-5-14-24(37-3)25(17-19)38-4/h5-14,17H,15-16,18H2,1-4H3,(H,30,34)
InChIKeyGSHOBVAWVXXCJH-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.69
Rot. Bonds12

About 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 6413347) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID6413347
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H30N4O5S/c1-35-22-10-6-20(7-11-22)27-28(21-8-12-23(36-2)13-9-21)32-33-29(31-27)39-18-26(34)30-16-15-19-5-14-24(37-3)25(17-19)38-4/h5-14,17H,15-16,18H2,1-4H3,(H,30,34)
InChIKeyGSHOBVAWVXXCJH-UHFFFAOYSA-N
XLogP4.69
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 6413347) is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is GSHOBVAWVXXCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-35-22-10-6-20(7-11-22)27-28(21-8-12-23(36-2)13-9-21)32-33-29(31-27)39-18-26(34)30-16-15-19-5-14-24(37-3)25(17-19)38-4/h5-14,17H,15-16,18H2,1-4H3,(H,30,34).
What are the key properties of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 546.65 g/mol, XLogP of 4.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 6413347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).