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

C22H16ClN5OS2 — CID 2537693

IUPAC2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)o2)cc1
InChIInChI=1S/C22H16ClN5OS2/c23-17-10-8-16(9-11-17)21-26-24-19(29-21)14-31-22-27-25-20(18-7-4-12-30-18)28(22)13-15-5-2-1-3-6-15/h1-12H,13-14H2
InChIKeyVITWJAPOGUOEBK-UHFFFAOYSA-N
MW465.99 g/mol
LogP6.05
Rot. Bonds7

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

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole (PubChem CID 2537693) has the molecular formula C22H16ClN5OS2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
PubChem CID2537693
Molecular FormulaC22H16ClN5OS2
Molecular Weight465.99 g/mol
Exact Mass465.05
IUPAC Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)o2)cc1
InChIInChI=1S/C22H16ClN5OS2/c23-17-10-8-16(9-11-17)21-26-24-19(29-21)14-31-22-27-25-20(18-7-4-12-30-18)28(22)13-15-5-2-1-3-6-15/h1-12H,13-14H2
InChIKeyVITWJAPOGUOEBK-UHFFFAOYSA-N
XLogP6.05
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole (CID 2537693) is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole is Clc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)o2)cc1.
What is the InChIKey of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The InChIKey is VITWJAPOGUOEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5OS2/c23-17-10-8-16(9-11-17)21-26-24-19(29-21)14-31-22-27-25-20(18-7-4-12-30-18)28(22)13-15-5-2-1-3-6-15/h1-12H,13-14H2.
What are the key properties of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole?
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole has a molecular weight of 465.99 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2537693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).