2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole

C17H15N5OS — CID 71712713

IUPAC2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIInChI=1S/C17H15N5OS/c1-12-6-8-13(9-7-12)11-24-17-20-19-16(23-17)10-22-15-5-3-2-4-14(15)18-21-22/h2-9H,10-11H2,1H3
InChIKeyLJQWAVGPGIVBTF-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.46
Rot. Bonds5

About 2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 71712713) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID71712713
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIInChI=1S/C17H15N5OS/c1-12-6-8-13(9-7-12)11-24-17-20-19-16(23-17)10-22-15-5-3-2-4-14(15)18-21-22/h2-9H,10-11H2,1H3
InChIKeyLJQWAVGPGIVBTF-UHFFFAOYSA-N
XLogP3.46
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 71712713) is 2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1ccc(CSc2nnc(Cn3nnc4ccccc43)o2)cc1.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is LJQWAVGPGIVBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-12-6-8-13(9-7-12)11-24-17-20-19-16(23-17)10-22-15-5-3-2-4-14(15)18-21-22/h2-9H,10-11H2,1H3.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 337.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71712713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).