4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one

C16H21N3OS — CID 4298730

IUPAC4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(CSc2n[nH]c(=O)n2C2CCCCC2)cc1
InChIInChI=1S/C16H21N3OS/c1-12-7-9-13(10-8-12)11-21-16-18-17-15(20)19(16)14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H,17,20)
InChIKeyVZQMRGXMIDALEH-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.68
Rot. Bonds4

About 4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one

4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 4298730) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID4298730
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(CSc2n[nH]c(=O)n2C2CCCCC2)cc1
InChIInChI=1S/C16H21N3OS/c1-12-7-9-13(10-8-12)11-21-16-18-17-15(20)19(16)14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H,17,20)
InChIKeyVZQMRGXMIDALEH-UHFFFAOYSA-N
XLogP3.68
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 4298730) is 4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is Cc1ccc(CSc2n[nH]c(=O)n2C2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is VZQMRGXMIDALEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-7-9-13(10-8-12)11-21-16-18-17-15(20)19(16)14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H,17,20).
What are the key properties of 4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 303.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 4298730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).