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

C21H17N3OS — CID 71520920

IUPAC3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(Sc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3OS/c1-4-10-17(11-5-1)24-20(16-25-18-12-6-2-7-13-18)22-23-21(24)26-19-14-8-3-9-15-19/h1-15H,16H2
InChIKeyMZVJWGBRZFGCEG-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.00
Rot. Bonds6

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

3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole (PubChem CID 71520920) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole
PubChem CID71520920
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(Sc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3OS/c1-4-10-17(11-5-1)24-20(16-25-18-12-6-2-7-13-18)22-23-21(24)26-19-14-8-3-9-15-19/h1-15H,16H2
InChIKeyMZVJWGBRZFGCEG-UHFFFAOYSA-N
XLogP5.00
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole (CID 71520920) is 3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole is c1ccc(OCc2nnc(Sc3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole?
The InChIKey is MZVJWGBRZFGCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-4-10-17(11-5-1)24-20(16-25-18-12-6-2-7-13-18)22-23-21(24)26-19-14-8-3-9-15-19/h1-15H,16H2.
What are the key properties of 3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole?
3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole has a molecular weight of 359.45 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 71520920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).