3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole

C22H19N3OS — CID 1162727

IUPAC3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H19N3OS/c1-4-10-18(11-5-1)17-27-22-24-23-21(16-26-20-14-8-3-9-15-20)25(22)19-12-6-2-7-13-19/h1-15H,16-17H2
InChIKeySSZGXGUFAAHHAF-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.14
Rot. Bonds7

About 3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole

3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (PubChem CID 1162727) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
PubChem CID1162727
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H19N3OS/c1-4-10-18(11-5-1)17-27-22-24-23-21(16-26-20-14-8-3-9-15-20)25(22)19-12-6-2-7-13-19/h1-15H,16-17H2
InChIKeySSZGXGUFAAHHAF-UHFFFAOYSA-N
XLogP5.14
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (CID 1162727) is 3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is c1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is SSZGXGUFAAHHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-4-10-18(11-5-1)17-27-22-24-23-21(16-26-20-14-8-3-9-15-20)25(22)19-12-6-2-7-13-19/h1-15H,16-17H2.
What are the key properties of 3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 373.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 1162727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).