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

C14H16ClN5O2S — CID 7846387

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
SMILESCc1nnc(SCC(=O)NCCc2ccc(Cl)cc2)n(N)c1=O
InChIInChI=1S/C14H16ClN5O2S/c1-9-13(22)20(16)14(19-18-9)23-8-12(21)17-7-6-10-2-4-11(15)5-3-10/h2-5H,6-8,16H2,1H3,(H,17,21)
InChIKeyORFHVLFCYIZWCX-UHFFFAOYSA-N
MW353.84 g/mol
LogP0.76
Rot. Bonds6

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

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide (PubChem CID 7846387) has the molecular formula C14H16ClN5O2S and a molecular weight of 353.84 g/mol. Its IUPAC name is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
PubChem CID7846387
Molecular FormulaC14H16ClN5O2S
Molecular Weight353.84 g/mol
Exact Mass353.07
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
SMILESCc1nnc(SCC(=O)NCCc2ccc(Cl)cc2)n(N)c1=O
InChIInChI=1S/C14H16ClN5O2S/c1-9-13(22)20(16)14(19-18-9)23-8-12(21)17-7-6-10-2-4-11(15)5-3-10/h2-5H,6-8,16H2,1H3,(H,17,21)
InChIKeyORFHVLFCYIZWCX-UHFFFAOYSA-N
XLogP0.76
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[2-(4-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide (CID 7846387) is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide is Cc1nnc(SCC(=O)NCCc2ccc(Cl)cc2)n(N)c1=O.
What is the InChIKey of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide?
The InChIKey is ORFHVLFCYIZWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2S/c1-9-13(22)20(16)14(19-18-9)23-8-12(21)17-7-6-10-2-4-11(15)5-3-10/h2-5H,6-8,16H2,1H3,(H,17,21).
What are the key properties of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide has a molecular weight of 353.84 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[2-(4-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 7846387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).