6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one

C13H15N3OS — CID 135656487

IUPAC6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H15N3OS/c1-2-8-18-13-14-12(17)11(15-16-13)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16,17)
InChIKeyPBRCSRFQDXLEQM-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.26
Rot. Bonds5

About 6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one

6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135656487) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135656487
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H15N3OS/c1-2-8-18-13-14-12(17)11(15-16-13)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16,17)
InChIKeyPBRCSRFQDXLEQM-UHFFFAOYSA-N
XLogP2.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one
CID 136923271
4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid
CID 136923357
6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one
CID 135399067
6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
CID 135453711
6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium
CID 135412190
6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium
CID 135412192
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 135686517
6-[(4-methoxyphenyl)methyl]-3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135561373
6-benzyl-3-hydrazinyl-4H-1,2,4-triazin-5-one
CID 135408009
6-benzyl-3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
CID 135774769
3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629888
6-[(2-methylphenyl)methyl]-3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1,2,4-triazin-5-one
CID 135878264

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one (CID 135656487) is 6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one is CCCSc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is PBRCSRFQDXLEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-8-18-13-14-12(17)11(15-16-13)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16,17).
What are the key properties of 6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 261.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135656487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).