2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

C29H30N4O3S — CID 6411895

IUPAC2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCCOc1ccc(-c2nnc(SCC(=O)NCc3ccc(C)cc3)nc2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H30N4O3S/c1-4-35-24-14-10-22(11-15-24)27-28(23-12-16-25(17-13-23)36-5-2)32-33-29(31-27)37-19-26(34)30-18-21-8-6-20(3)7-9-21/h6-17H,4-5,18-19H2,1-3H3,(H,30,34)
InChIKeyJLMUJFRPJWZPBE-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.72
Rot. Bonds11

About 2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 6411895) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID6411895
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCCOc1ccc(-c2nnc(SCC(=O)NCc3ccc(C)cc3)nc2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H30N4O3S/c1-4-35-24-14-10-22(11-15-24)27-28(23-12-16-25(17-13-23)36-5-2)32-33-29(31-27)37-19-26(34)30-18-21-8-6-20(3)7-9-21/h6-17H,4-5,18-19H2,1-3H3,(H,30,34)
InChIKeyJLMUJFRPJWZPBE-UHFFFAOYSA-N
XLogP5.72
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 6411895) is 2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is CCOc1ccc(-c2nnc(SCC(=O)NCc3ccc(C)cc3)nc2-c2ccc(OCC)cc2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is JLMUJFRPJWZPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-4-35-24-14-10-22(11-15-24)27-28(23-12-16-25(17-13-23)36-5-2)32-33-29(31-27)37-19-26(34)30-18-21-8-6-20(3)7-9-21/h6-17H,4-5,18-19H2,1-3H3,(H,30,34).
What are the key properties of 2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 514.65 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-ethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 6411895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).