3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one

C14H11N3OS — CID 135764102

IUPAC3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2cccc3ccccc23)[nH]1
InChIInChI=1S/C14H11N3OS/c18-13-8-15-17-14(16-13)19-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H,16,17,18)
InChIKeyXHOSFZXKONSYMM-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.61
Rot. Bonds3

About 3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one

3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one (PubChem CID 135764102) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one
PubChem CID135764102
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2cccc3ccccc23)[nH]1
InChIInChI=1S/C14H11N3OS/c18-13-8-15-17-14(16-13)19-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H,16,17,18)
InChIKeyXHOSFZXKONSYMM-UHFFFAOYSA-N
XLogP2.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(methoxymethyl)-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136684286
2-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1H-imidazole
CID 588118
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135986180
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 136555771
3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 3520280
2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
CID 126394786
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135636112
2-[[2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzamide
CID 135996863
2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 47095910
N-(2,3-dichlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135425366
1-(naphthalen-1-ylmethylsulfanyl)-4-phenylphthalazine
CID 7915599
4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one
CID 135770818

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one (CID 135764102) is 3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one is O=c1cnnc(SCc2cccc3ccccc23)[nH]1.
What is the InChIKey of 3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one?
The InChIKey is XHOSFZXKONSYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c18-13-8-15-17-14(16-13)19-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H,16,17,18).
What are the key properties of 3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one?
3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one has a molecular weight of 269.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135764102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).