3-benzylsulfanyl-4-butyl-1,2,4-triazole

C13H17N3S — CID 54156099

IUPAC3-benzylsulfanyl-4-butyl-1,2,4-triazole
SMILESCCCCn1cnnc1SCc1ccccc1
InChIInChI=1S/C13H17N3S/c1-2-3-9-16-11-14-15-13(16)17-10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3
InChIKeyOLDOLOSITFBHOW-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.37
Rot. Bonds6

About 3-benzylsulfanyl-4-butyl-1,2,4-triazole

3-benzylsulfanyl-4-butyl-1,2,4-triazole (PubChem CID 54156099) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-butyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-butyl-1,2,4-triazole
PubChem CID54156099
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-benzylsulfanyl-4-butyl-1,2,4-triazole
SMILESCCCCn1cnnc1SCc1ccccc1
InChIInChI=1S/C13H17N3S/c1-2-3-9-16-11-14-15-13(16)17-10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3
InChIKeyOLDOLOSITFBHOW-UHFFFAOYSA-N
XLogP3.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-butyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-butyl-1,2,4-triazole (CID 54156099) is 3-benzylsulfanyl-4-butyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-butyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-butyl-1,2,4-triazole is CCCCn1cnnc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-4-butyl-1,2,4-triazole?
The InChIKey is OLDOLOSITFBHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-3-9-16-11-14-15-13(16)17-10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-butyl-1,2,4-triazole?
3-benzylsulfanyl-4-butyl-1,2,4-triazole has a molecular weight of 247.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-butyl-1,2,4-triazole is sourced from PubChem (CID 54156099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).