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

C11H10ClN3OS — CID 135490825

IUPAC6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C11H10ClN3OS/c1-17-11-13-10(16)9(14-15-11)6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,15,16)
InChIKeyNWWOVLDGCVPTMR-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.13
Rot. Bonds3

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

6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135490825) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135490825
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C11H10ClN3OS/c1-17-11-13-10(16)9(14-15-11)6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,15,16)
InChIKeyNWWOVLDGCVPTMR-UHFFFAOYSA-N
XLogP2.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(butylamino)-6-[(4-chlorophenyl)methyl]-2H-1,2,4-triazin-5-one
CID 135652277
3-((2,4-dichlorobenzyl)thio)-6-methyl-1,2,4-triazin-5(4H)-one
CID 135444804
3-(Methylsulfanyl)-6-phenyl-1,2,4-triazin-5(2H)-one
CID 135450607
6-Benzyl-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135479640
(2Z)-5-(4-chlorophenyl)-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135509611
5-(4-Fluorobenzyl)-1,3-thiazolidine-2,4-dione 2-{[1-(4-chlorophenyl)ethylidene]hydrazone}
CID 135473243
5-(4-Chlorobenzyl)-1,3-thiazolidine-2,4-dione 2-{[1-(4-fluorophenyl)ethylidene]hydrazone}
CID 135473260
ethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate
CID 135478229
5-(4-Chlorobenzyl)-2-methylthiopyrimid-4-one
CID 12945980
5-(4-Chlorophenyl)-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135524351
(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-5-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135800686
(2E)-5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135800690

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (CID 135490825) is 6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is CSc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is NWWOVLDGCVPTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c1-17-11-13-10(16)9(14-15-11)6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,15,16).
What are the key properties of 6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 267.74 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135490825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).