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

C17H23N3S — CID 865738

IUPAC3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2)nnc1C1CCCCC1
InChIInChI=1S/C17H23N3S/c1-2-20-16(15-11-7-4-8-12-15)18-19-17(20)21-13-14-9-5-3-6-10-14/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3
InChIKeyGDJLBLTYEUKEJI-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.64
Rot. Bonds5

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

3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole (PubChem CID 865738) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole
PubChem CID865738
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2)nnc1C1CCCCC1
InChIInChI=1S/C17H23N3S/c1-2-20-16(15-11-7-4-8-12-15)18-19-17(20)21-13-14-9-5-3-6-10-14/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3
InChIKeyGDJLBLTYEUKEJI-UHFFFAOYSA-N
XLogP4.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole (CID 865738) is 3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole is CCn1c(SCc2ccccc2)nnc1C1CCCCC1.
What is the InChIKey of 3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole?
The InChIKey is GDJLBLTYEUKEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-20-16(15-11-7-4-8-12-15)18-19-17(20)21-13-14-9-5-3-6-10-14/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole?
3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole has a molecular weight of 301.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-cyclohexyl-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 865738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).