6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one

C17H22N4OS — CID 135878264

IUPAC6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one
SMILESCc1ccccc1Cc1nnc(SCCN2CCCC2)[nH]c1=O
InChIInChI=1S/C17H22N4OS/c1-13-6-2-3-7-14(13)12-15-16(22)18-17(20-19-15)23-11-10-21-8-4-5-9-21/h2-3,6-7H,4-5,8-12H2,1H3,(H,18,20,22)
InChIKeyGJRPGUQBDQJARE-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.25
Rot. Bonds6

About 6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one

6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one (PubChem CID 135878264) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one
PubChem CID135878264
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one
SMILESCc1ccccc1Cc1nnc(SCCN2CCCC2)[nH]c1=O
InChIInChI=1S/C17H22N4OS/c1-13-6-2-3-7-14(13)12-15-16(22)18-17(20-19-15)23-11-10-21-8-4-5-9-21/h2-3,6-7H,4-5,8-12H2,1H3,(H,18,20,22)
InChIKeyGJRPGUQBDQJARE-UHFFFAOYSA-N
XLogP2.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one with MolForge

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Related Compounds

6-methyl-3-(2-morpholin-4-ylethylsulfanyl)-4H-1,2,4-triazin-5-one
CID 136687665
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917
6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one
CID 135399067
2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136684106
2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid
CID 136921629
4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 136685059
2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 135844739
2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine
CID 60751882
2-[2-(2-methylphenyl)ethyl]diazinan-3-one
CID 105472933
2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile
CID 135995133
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135701152

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one (CID 135878264) is 6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one is Cc1ccccc1Cc1nnc(SCCN2CCCC2)[nH]c1=O.
What is the InChIKey of 6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one?
The InChIKey is GJRPGUQBDQJARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-6-2-3-7-14(13)12-15-16(22)18-17(20-19-15)23-11-10-21-8-4-5-9-21/h2-3,6-7H,4-5,8-12H2,1H3,(H,18,20,22).
What are the key properties of 6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one?
6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one has a molecular weight of 330.46 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135878264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).