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

C13H14ClN5O3S — CID 2049752

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(C)c(=O)n1N
InChIInChI=1S/C13H14ClN5O3S/c1-7-12(21)19(15)13(18-17-7)23-6-11(20)16-9-5-8(14)3-4-10(9)22-2/h3-5H,6,15H2,1-2H3,(H,16,20)
InChIKeyJTYDEOVBLYSWDA-UHFFFAOYSA-N
MW355.81 g/mol
LogP1.05
Rot. Bonds5

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

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 2049752) has the molecular formula C13H14ClN5O3S and a molecular weight of 355.81 g/mol. Its IUPAC name is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID2049752
Molecular FormulaC13H14ClN5O3S
Molecular Weight355.81 g/mol
Exact Mass355.05
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(C)c(=O)n1N
InChIInChI=1S/C13H14ClN5O3S/c1-7-12(21)19(15)13(18-17-7)23-6-11(20)16-9-5-8(14)3-4-10(9)22-2/h3-5H,6,15H2,1-2H3,(H,16,20)
InChIKeyJTYDEOVBLYSWDA-UHFFFAOYSA-N
XLogP1.05
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.81
LogP ≤ 51.05
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-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 2049752) is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc(C)c(=O)n1N.
What is the InChIKey of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is JTYDEOVBLYSWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O3S/c1-7-12(21)19(15)13(18-17-7)23-6-11(20)16-9-5-8(14)3-4-10(9)22-2/h3-5H,6,15H2,1-2H3,(H,16,20).
What are the key properties of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 355.81 g/mol, XLogP of 1.05, 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-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 2049752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).