6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one

C11H13N3O2S — CID 141454248

IUPAC6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(CSC2=NNCNC2=O)cc1
InChIInChI=1S/C11H13N3O2S/c1-16-9-4-2-8(3-5-9)6-17-11-10(15)12-7-13-14-11/h2-5,13H,6-7H2,1H3,(H,12,15)
InChIKeyYWNPFDFWBGPHFT-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.92
Rot. Bonds3

About 6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one

6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one (PubChem CID 141454248) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one
PubChem CID141454248
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(CSC2=NNCNC2=O)cc1
InChIInChI=1S/C11H13N3O2S/c1-16-9-4-2-8(3-5-9)6-17-11-10(15)12-7-13-14-11/h2-5,13H,6-7H2,1H3,(H,12,15)
InChIKeyYWNPFDFWBGPHFT-UHFFFAOYSA-N
XLogP0.92
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one
CID 13332723
2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole
CID 4251278
2-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]pyrazine
CID 10038347
4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136685789
5-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidine-2,4-dione
CID 21077558
4-[(4-methoxyphenyl)methylsulfanyl]pyrazolidine
CID 10242740
ethane;4-[(4-methoxyphenyl)methylsulfanyl]-1H-pyridazin-6-one;propane
CID 172614423
6-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7301710
4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 54768946
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione
CID 54089668
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
3-[(4-methoxyphenyl)methylsulfanylmethyl]azetidine
CID 66289089

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one (CID 141454248) is 6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one is COc1ccc(CSC2=NNCNC2=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one?
The InChIKey is YWNPFDFWBGPHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-16-9-4-2-8(3-5-9)6-17-11-10(15)12-7-13-14-11/h2-5,13H,6-7H2,1H3,(H,12,15).
What are the key properties of 6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one?
6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one has a molecular weight of 251.31 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 141454248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).