2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole

C26H19ClN6OS — CID 136773617

About 2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole

2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 136773617) has the molecular formula C26H19ClN6OS and a molecular weight of 499.00 g/mol. Its IUPAC name is 2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
• PubChem CID: 136773617
• Molecular Formula: C26H19ClN6OS
• Molecular Weight: 499.00 g/mol
• Exact Mass: 498.10
• IUPAC Name: 2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
• SMILES: C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1
• InChI: InChI=1S/C26H19ClN6OS/c1-16(24-30-31-25(34-24)17-7-3-2-4-8-17)35-26-32-29-23(33(26)19-13-11-18(27)12-14-19)21-15-28-22-10-6-5-9-20(21)22/h2-16,28H,1H3/t16-/m1/s1
• InChIKey: HNISXTDVCIUTHY-MRXNPFEDSA-N
• XLogP: 6.97
• TPSA: 85.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.00
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?

The IUPAC name of 2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole (CID 136773617) is 2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?

The canonical SMILES for 2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole is C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1.

What is the InChIKey of 2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?

The InChIKey is HNISXTDVCIUTHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H19ClN6OS/c1-16(24-30-31-25(34-24)17-7-3-2-4-8-17)35-26-32-29-23(33(26)19-13-11-18(27)12-14-19)21-15-28-22-10-6-5-9-20(21)22/h2-16,28H,1H3/t16-/m1/s1.

What are the key properties of 2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?

2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 499.00 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 136773617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).