1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C26H23N5OS2 — CID 990427

IUPAC1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(Cn2c(-c3cccs3)nc(-c3ccccc3)c2-c2ccccc2)n1C
InChIInChI=1S/C26H23N5OS2/c1-18(32)17-34-26-29-28-22(30(26)2)16-31-24(20-12-7-4-8-13-20)23(19-10-5-3-6-11-19)27-25(31)21-14-9-15-33-21/h3-15H,16-17H2,1-2H3
InChIKeyRICDXZHGDLPYPY-UHFFFAOYSA-N
MW485.64 g/mol
LogP5.80
Rot. Bonds8

About 1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 990427) has the molecular formula C26H23N5OS2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID990427
Molecular FormulaC26H23N5OS2
Molecular Weight485.64 g/mol
Exact Mass485.13
IUPAC Name1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(Cn2c(-c3cccs3)nc(-c3ccccc3)c2-c2ccccc2)n1C
InChIInChI=1S/C26H23N5OS2/c1-18(32)17-34-26-29-28-22(30(26)2)16-31-24(20-12-7-4-8-13-20)23(19-10-5-3-6-11-19)27-25(31)21-14-9-15-33-21/h3-15H,16-17H2,1-2H3
InChIKeyRICDXZHGDLPYPY-UHFFFAOYSA-N
XLogP5.80
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 990427) is 1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(Cn2c(-c3cccs3)nc(-c3ccccc3)c2-c2ccccc2)n1C.
What is the InChIKey of 1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is RICDXZHGDLPYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS2/c1-18(32)17-34-26-29-28-22(30(26)2)16-31-24(20-12-7-4-8-13-20)23(19-10-5-3-6-11-19)27-25(31)21-14-9-15-33-21/h3-15H,16-17H2,1-2H3.
What are the key properties of 1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 485.64 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 990427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).