1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C25H25N5OS2 — CID 60500006

IUPAC1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCc1cc2ncn(CC(O)CSc3nnc(Cc4cccs4)n3-c3ccccc3)c2cc1C
InChIInChI=1S/C25H25N5OS2/c1-17-11-22-23(12-18(17)2)29(16-26-22)14-20(31)15-33-25-28-27-24(13-21-9-6-10-32-21)30(25)19-7-4-3-5-8-19/h3-12,16,20,31H,13-15H2,1-2H3
InChIKeyUOJHRULSMNYVTE-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.04
Rot. Bonds8

About 1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 60500006) has the molecular formula C25H25N5OS2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID60500006
Molecular FormulaC25H25N5OS2
Molecular Weight475.64 g/mol
Exact Mass475.15
IUPAC Name1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCc1cc2ncn(CC(O)CSc3nnc(Cc4cccs4)n3-c3ccccc3)c2cc1C
InChIInChI=1S/C25H25N5OS2/c1-17-11-22-23(12-18(17)2)29(16-26-22)14-20(31)15-33-25-28-27-24(13-21-9-6-10-32-21)30(25)19-7-4-3-5-8-19/h3-12,16,20,31H,13-15H2,1-2H3
InChIKeyUOJHRULSMNYVTE-UHFFFAOYSA-N
XLogP5.04
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 60500006) is 1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is Cc1cc2ncn(CC(O)CSc3nnc(Cc4cccs4)n3-c3ccccc3)c2cc1C.
What is the InChIKey of 1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is UOJHRULSMNYVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS2/c1-17-11-22-23(12-18(17)2)29(16-26-22)14-20(31)15-33-25-28-27-24(13-21-9-6-10-32-21)30(25)19-7-4-3-5-8-19/h3-12,16,20,31H,13-15H2,1-2H3.
What are the key properties of 1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 475.64 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 60500006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).