4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one

C9H7Cl2N3OS — CID 155556337

IUPAC4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
SMILESCSc1n[nH]c(=O)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2N3OS/c1-16-9-13-12-8(15)14(9)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H,12,15)
InChIKeyJAVTZTQSYPCSJV-UHFFFAOYSA-N
MW276.15 g/mol
LogP2.59
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one

4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 155556337) has the molecular formula C9H7Cl2N3OS and a molecular weight of 276.15 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
PubChem CID155556337
Molecular FormulaC9H7Cl2N3OS
Molecular Weight276.15 g/mol
Exact Mass274.97
IUPAC Name4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
SMILESCSc1n[nH]c(=O)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2N3OS/c1-16-9-13-12-8(15)14(9)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H,12,15)
InChIKeyJAVTZTQSYPCSJV-UHFFFAOYSA-N
XLogP2.59
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one (CID 155556337) is 4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one is CSc1n[nH]c(=O)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is JAVTZTQSYPCSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3OS/c1-16-9-13-12-8(15)14(9)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H,12,15).
What are the key properties of 4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one?
4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 276.15 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 155556337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).