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

C13H15N5O3S — CID 853532

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1
InChIInChI=1S/C13H15N5O3S/c1-8-12(20)18(14)13(17-16-8)22-7-11(19)15-9-3-5-10(21-2)6-4-9/h3-6H,7,14H2,1-2H3,(H,15,19)
InChIKeyFHXKDHYHQTWOON-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.40
Rot. Bonds5

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

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 853532) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID853532
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1
InChIInChI=1S/C13H15N5O3S/c1-8-12(20)18(14)13(17-16-8)22-7-11(19)15-9-3-5-10(21-2)6-4-9/h3-6H,7,14H2,1-2H3,(H,15,19)
InChIKeyFHXKDHYHQTWOON-UHFFFAOYSA-N
XLogP0.40
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.40
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-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 853532) is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1.
What is the InChIKey of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is FHXKDHYHQTWOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-8-12(20)18(14)13(17-16-8)22-7-11(19)15-9-3-5-10(21-2)6-4-9/h3-6H,7,14H2,1-2H3,(H,15,19).
What are the key properties of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 321.36 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 853532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).