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

C9H8ClN3OS — CID 2743298

IUPAC4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
SMILESCSc1n[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3OS/c1-15-9-12-11-8(14)13(9)7-4-2-6(10)3-5-7/h2-5H,1H3,(H,11,14)
InChIKeyLNZSQIPBTRBBSJ-UHFFFAOYSA-N
MW241.70 g/mol
LogP1.94
Rot. Bonds2

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

4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 2743298) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
PubChem CID2743298
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
SMILESCSc1n[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3OS/c1-15-9-12-11-8(14)13(9)7-4-2-6(10)3-5-7/h2-5H,1H3,(H,11,14)
InChIKeyLNZSQIPBTRBBSJ-UHFFFAOYSA-N
XLogP1.94
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one (CID 2743298) is 4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one is CSc1n[nH]c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is LNZSQIPBTRBBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c1-15-9-12-11-8(14)13(9)7-4-2-6(10)3-5-7/h2-5H,1H3,(H,11,14).
What are the key properties of 4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one?
4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 241.70 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2743298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).