2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C25H21N5OS — CID 1169785

IUPAC2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21N5OS/c31-22(18-9-3-1-4-10-18)17-32-25-29-28-24(30(25)19-11-5-2-6-12-19)16-15-23-26-20-13-7-8-14-21(20)27-23/h1-14H,15-17H2,(H,26,27)
InChIKeyHZLSJKXVQWLVKZ-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.90
Rot. Bonds8

About 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1169785) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID1169785
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21N5OS/c31-22(18-9-3-1-4-10-18)17-32-25-29-28-24(30(25)19-11-5-2-6-12-19)16-15-23-26-20-13-7-8-14-21(20)27-23/h1-14H,15-17H2,(H,26,27)
InChIKeyHZLSJKXVQWLVKZ-UHFFFAOYSA-N
XLogP4.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1169785) is 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is HZLSJKXVQWLVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c31-22(18-9-3-1-4-10-18)17-32-25-29-28-24(30(25)19-11-5-2-6-12-19)16-15-23-26-20-13-7-8-14-21(20)27-23/h1-14H,15-17H2,(H,26,27).
What are the key properties of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 439.54 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1169785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).