2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

C24H19N5OS — CID 2921894

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H19N5OS/c1-4-10-18(11-5-1)16-21-25-28-24(29(21)20-14-8-3-9-15-20)31-17-22-26-27-23(30-22)19-12-6-2-7-13-19/h1-15H,16-17H2
InChIKeyKSOOTAKDVXZMHI-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.20
Rot. Bonds7

About 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 2921894) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID2921894
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H19N5OS/c1-4-10-18(11-5-1)16-21-25-28-24(29(21)20-14-8-3-9-15-20)31-17-22-26-27-23(30-22)19-12-6-2-7-13-19/h1-15H,16-17H2
InChIKeyKSOOTAKDVXZMHI-UHFFFAOYSA-N
XLogP5.20
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 2921894) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is c1ccc(Cc2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is KSOOTAKDVXZMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-4-10-18(11-5-1)16-21-25-28-24(29(21)20-14-8-3-9-15-20)31-17-22-26-27-23(30-22)19-12-6-2-7-13-19/h1-15H,16-17H2.
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 425.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 2921894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).