3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

C23H27N3OS — CID 24718779

IUPAC3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccc(C)cc3)nnc2C2CCCCC2)cc1
InChIInChI=1S/C23H27N3OS/c1-17-8-10-18(11-9-17)16-28-23-25-24-22(19-6-4-3-5-7-19)26(23)20-12-14-21(27-2)15-13-20/h8-15,19H,3-7,16H2,1-2H3
InChIKeyBTWFHXAAVMHAAY-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.92
Rot. Bonds6

About 3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 24718779) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID24718779
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccc(C)cc3)nnc2C2CCCCC2)cc1
InChIInChI=1S/C23H27N3OS/c1-17-8-10-18(11-9-17)16-28-23-25-24-22(19-6-4-3-5-7-19)26(23)20-12-14-21(27-2)15-13-20/h8-15,19H,3-7,16H2,1-2H3
InChIKeyBTWFHXAAVMHAAY-UHFFFAOYSA-N
XLogP5.92
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 24718779) is 3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(-n2c(SCc3ccc(C)cc3)nnc2C2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is BTWFHXAAVMHAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-17-8-10-18(11-9-17)16-28-23-25-24-22(19-6-4-3-5-7-19)26(23)20-12-14-21(27-2)15-13-20/h8-15,19H,3-7,16H2,1-2H3.
What are the key properties of 3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 393.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 24718779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).