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

C20H21N5O3S — CID 7387906

IUPAC2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)cc1
InChIInChI=1S/C20H21N5O3S/c1-13-3-5-14(6-4-13)11-17-19(27)25(21)20(24-23-17)29-12-18(26)22-15-7-9-16(28-2)10-8-15/h3-10H,11-12,21H2,1-2H3,(H,22,26)
InChIKeyGJCIUTDQUWEMIN-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.99
Rot. Bonds7

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

2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 7387906) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID7387906
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)cc1
InChIInChI=1S/C20H21N5O3S/c1-13-3-5-14(6-4-13)11-17-19(27)25(21)20(24-23-17)29-12-18(26)22-15-7-9-16(28-2)10-8-15/h3-10H,11-12,21H2,1-2H3,(H,22,26)
InChIKeyGJCIUTDQUWEMIN-UHFFFAOYSA-N
XLogP1.99
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 7387906) is 2-[[4-amino-6-[(4-methylphenyl)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-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)cc1.
What is the InChIKey of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is GJCIUTDQUWEMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-3-5-14(6-4-13)11-17-19(27)25(21)20(24-23-17)29-12-18(26)22-15-7-9-16(28-2)10-8-15/h3-10H,11-12,21H2,1-2H3,(H,22,26).
What are the key properties of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 411.49 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 7387906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).