6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole

C26H23N7OS — CID 162666026

IUPAC6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
SMILESc1ccc(SCn2cc(COc3ccc(-c4nc5ccc(C6=NCCN6)cc5[nH]4)cc3)nn2)cc1
InChIInChI=1S/C26H23N7OS/c1-2-4-22(5-3-1)35-17-33-15-20(31-32-33)16-34-21-9-6-18(7-10-21)26-29-23-11-8-19(14-24(23)30-26)25-27-12-13-28-25/h1-11,14-15H,12-13,16-17H2,(H,27,28)(H,29,30)
InChIKeyOJSARFYKJZCZQC-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.50
Rot. Bonds8

About 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole (PubChem CID 162666026) has the molecular formula C26H23N7OS and a molecular weight of 481.59 g/mol. Its IUPAC name is 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
PubChem CID162666026
Molecular FormulaC26H23N7OS
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Name6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
SMILESc1ccc(SCn2cc(COc3ccc(-c4nc5ccc(C6=NCCN6)cc5[nH]4)cc3)nn2)cc1
InChIInChI=1S/C26H23N7OS/c1-2-4-22(5-3-1)35-17-33-15-20(31-32-33)16-34-21-9-6-18(7-10-21)26-29-23-11-8-19(14-24(23)30-26)25-27-12-13-28-25/h1-11,14-15H,12-13,16-17H2,(H,27,28)(H,29,30)
InChIKeyOJSARFYKJZCZQC-UHFFFAOYSA-N
XLogP4.50
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole (CID 162666026) is 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole is c1ccc(SCn2cc(COc3ccc(-c4nc5ccc(C6=NCCN6)cc5[nH]4)cc3)nn2)cc1.
What is the InChIKey of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole?
The InChIKey is OJSARFYKJZCZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7OS/c1-2-4-22(5-3-1)35-17-33-15-20(31-32-33)16-34-21-9-6-18(7-10-21)26-29-23-11-8-19(14-24(23)30-26)25-27-12-13-28-25/h1-11,14-15H,12-13,16-17H2,(H,27,28)(H,29,30).
What are the key properties of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole?
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole has a molecular weight of 481.59 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 162666026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).