4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole

C20H17N3OS — CID 2234685

IUPAC4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H17N3OS/c1-3-8-16(9-4-1)14-23-19(18-12-7-13-24-18)21-22-20(23)25-15-17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyHKFMRBGOYPNVCU-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.88
Rot. Bonds6

About 4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole

4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 2234685) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole
PubChem CID2234685
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H17N3OS/c1-3-8-16(9-4-1)14-23-19(18-12-7-13-24-18)21-22-20(23)25-15-17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyHKFMRBGOYPNVCU-UHFFFAOYSA-N
XLogP4.88
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole (CID 2234685) is 4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole is c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is HKFMRBGOYPNVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-3-8-16(9-4-1)14-23-19(18-12-7-13-24-18)21-22-20(23)25-15-17-10-5-2-6-11-17/h1-13H,14-15H2.
What are the key properties of 4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole?
4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 347.44 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-benzylsulfanyl-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 2234685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).