4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

C21H19N3O2S — CID 11188085

IUPAC4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H19N3O2S/c1-25-18-11-9-17(10-12-18)15-27-21-23-22-20(19-8-5-13-26-19)24(21)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3
InChIKeyPFJILSBSQPKDCL-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.89
Rot. Bonds7

About 4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 11188085) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID11188085
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H19N3O2S/c1-25-18-11-9-17(10-12-18)15-27-21-23-22-20(19-8-5-13-26-19)24(21)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3
InChIKeyPFJILSBSQPKDCL-UHFFFAOYSA-N
XLogP4.89
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (CID 11188085) is 4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is PFJILSBSQPKDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-25-18-11-9-17(10-12-18)15-27-21-23-22-20(19-8-5-13-26-19)24(21)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3.
What are the key properties of 4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 377.47 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 11188085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).