N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

C17H22N4O2S — CID 135427768

IUPACN-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C17H22N4O2S/c1-12-15(23)18-16(20-19-12)24-11-14(22)21(17(2,3)4)10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,18,20,23)
InChIKeyQQJXBYKQMVZCDV-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.39
Rot. Bonds5

About N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135427768) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135427768
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C17H22N4O2S/c1-12-15(23)18-16(20-19-12)24-11-14(22)21(17(2,3)4)10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,18,20,23)
InChIKeyQQJXBYKQMVZCDV-UHFFFAOYSA-N
XLogP2.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135427768) is N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O.
What is the InChIKey of N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is QQJXBYKQMVZCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-15(23)18-16(20-19-12)24-11-14(22)21(17(2,3)4)10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,18,20,23).
What are the key properties of N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135427768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).