3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

C10H7Cl2N3OS — CID 135764101

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C10H7Cl2N3OS/c11-7-2-1-6(3-8(7)12)5-17-10-14-9(16)4-13-15-10/h1-4H,5H2,(H,14,15,16)
InChIKeyCFRWHJMZZQCDAT-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.76
Rot. Bonds3

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

3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 135764101) has the molecular formula C10H7Cl2N3OS and a molecular weight of 288.16 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID135764101
Molecular FormulaC10H7Cl2N3OS
Molecular Weight288.16 g/mol
Exact Mass286.97
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C10H7Cl2N3OS/c11-7-2-1-6(3-8(7)12)5-17-10-14-9(16)4-13-15-10/h1-4H,5H2,(H,14,15,16)
InChIKeyCFRWHJMZZQCDAT-UHFFFAOYSA-N
XLogP2.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dichlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)acrylamide
CID 896331
3-[(3,4-Dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 137175104
(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135461369
(2E)-2-[(E)-(3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136066073
1,2,4-Triazin-5(4H)-one, 3-[[(3,4-dichlorophenyl)methyl]thio]-6-methyl-
CID 135429739
3-[(2-chloro-6-fluorobenzyl)thio]-1,2,4-triazin-5(4H)-one
CID 135509325
2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172929834
3-(3,4-dichlorophenyl)-N-(4,5-dihydrothiazol-2-yl)-2-propenamide
CID 896330
Thiazolidin-4-one, 2-(4-chlorobenzylidenhydrazono)-
CID 135403956
2-[[3,4-Dichloro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575314
2-[(2,3-Dichloro-5,6-difluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576473
2-[(3,4-Dichloro-5-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576590

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 135764101) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(SCc2ccc(Cl)c(Cl)c2)[nH]1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is CFRWHJMZZQCDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3OS/c11-7-2-1-6(3-8(7)12)5-17-10-14-9(16)4-13-15-10/h1-4H,5H2,(H,14,15,16).
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 288.16 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135764101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).