2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C21H23N5O4S — CID 18580815

IUPAC2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC)cc3)n(N)c2=O)cc1
InChIInChI=1S/C21H23N5O4S/c1-3-30-17-8-4-14(5-9-17)12-18-20(28)26(22)21(25-24-18)31-13-19(27)23-15-6-10-16(29-2)11-7-15/h4-11H,3,12-13,22H2,1-2H3,(H,23,27)
InChIKeyQTBFPQHSHKCMCM-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.08
Rot. Bonds9

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

2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 18580815) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID18580815
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC)cc3)n(N)c2=O)cc1
InChIInChI=1S/C21H23N5O4S/c1-3-30-17-8-4-14(5-9-17)12-18-20(28)26(22)21(25-24-18)31-13-19(27)23-15-6-10-16(29-2)11-7-15/h4-11H,3,12-13,22H2,1-2H3,(H,23,27)
InChIKeyQTBFPQHSHKCMCM-UHFFFAOYSA-N
XLogP2.08
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 18580815) is 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC)cc3)n(N)c2=O)cc1.
What is the InChIKey of 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is QTBFPQHSHKCMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-3-30-17-8-4-14(5-9-17)12-18-20(28)26(22)21(25-24-18)31-13-19(27)23-15-6-10-16(29-2)11-7-15/h4-11H,3,12-13,22H2,1-2H3,(H,23,27).
What are the key properties of 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 441.51 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 18580815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).