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

C21H23N5O4S — CID 18580832

IUPAC2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)cc1OC
InChIInChI=1S/C21H23N5O4S/c1-13-4-6-14(7-5-13)10-16-20(28)26(22)21(25-24-16)31-12-19(27)23-15-8-9-17(29-2)18(11-15)30-3/h4-9,11H,10,12,22H2,1-3H3,(H,23,27)
InChIKeyIRCFWASDICARAZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.00
Rot. Bonds8

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

2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 18580832) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID18580832
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)cc1OC
InChIInChI=1S/C21H23N5O4S/c1-13-4-6-14(7-5-13)10-16-20(28)26(22)21(25-24-16)31-12-19(27)23-15-8-9-17(29-2)18(11-15)30-3/h4-9,11H,10,12,22H2,1-3H3,(H,23,27)
InChIKeyIRCFWASDICARAZ-UHFFFAOYSA-N
XLogP2.00
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]acetamide
CID 135410958
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 7387873
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7387906
2-((3-(3,4-dimethoxybenzyl)-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)thio)-N-phenylacetamide
CID 16802901
2-((4-amino-6-(4-ethoxybenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 18580815
2-[(4-amino-6-benzyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 18580840
2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 7387866
2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 8670336
2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8670337
2-[(4-amino-6-benzyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 18580786
2-[(4-amino-6-benzyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 18580812
2-[(4-amino-6-benzyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 18580829

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 18580832) is 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)cc1OC.
What is the InChIKey of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is IRCFWASDICARAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-13-4-6-14(7-5-13)10-16-20(28)26(22)21(25-24-16)31-12-19(27)23-15-8-9-17(29-2)18(11-15)30-3/h4-9,11H,10,12,22H2,1-3H3,(H,23,27).
What are the key properties of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 441.51 g/mol, XLogP of 2.00, 8 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-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 18580832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).