3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole

C21H23N3S — CID 6482115

IUPAC3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc1
InChIInChI=1S/C21H23N3S/c1-4-10-17(11-5-1)16-25-21-23-22-20(18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-2,4-7,10-13,19H,3,8-9,14-16H2
InChIKeyBKSZWWDEUSNYMW-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.74
Rot. Bonds5

About 3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole

3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole (PubChem CID 6482115) has the molecular formula C21H23N3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole
PubChem CID6482115
Molecular FormulaC21H23N3S
Molecular Weight349.50 g/mol
Exact Mass349.16
IUPAC Name3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc1
InChIInChI=1S/C21H23N3S/c1-4-10-17(11-5-1)16-25-21-23-22-20(18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-2,4-7,10-13,19H,3,8-9,14-16H2
InChIKeyBKSZWWDEUSNYMW-UHFFFAOYSA-N
XLogP5.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole (CID 6482115) is 3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole is c1ccc(CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole?
The InChIKey is BKSZWWDEUSNYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3S/c1-4-10-17(11-5-1)16-25-21-23-22-20(18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-2,4-7,10-13,19H,3,8-9,14-16H2.
What are the key properties of 3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole?
3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole has a molecular weight of 349.50 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 6482115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).