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

C25H21N7OS — CID 162668441

IUPAC6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[(1-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole
SMILESc1ccc(Sn2cc(COc3ccc(-c4nc5ccc(C6=NCCN6)cc5[nH]4)cc3)nn2)cc1
InChIInChI=1S/C25H21N7OS/c1-2-4-21(5-3-1)34-32-15-19(30-31-32)16-33-20-9-6-17(7-10-20)25-28-22-11-8-18(14-23(22)29-25)24-26-12-13-27-24/h1-11,14-15H,12-13,16H2,(H,26,27)(H,28,29)
InChIKeyGFXVZGYQXSSKHH-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.31
Rot. Bonds7

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

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[(1-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole (PubChem CID 162668441) has the molecular formula C25H21N7OS and a molecular weight of 467.56 g/mol. Its IUPAC name is 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[(1-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[(1-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole
PubChem CID162668441
Molecular FormulaC25H21N7OS
Molecular Weight467.56 g/mol
Exact Mass467.15
IUPAC Name6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[(1-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole
SMILESc1ccc(Sn2cc(COc3ccc(-c4nc5ccc(C6=NCCN6)cc5[nH]4)cc3)nn2)cc1
InChIInChI=1S/C25H21N7OS/c1-2-4-21(5-3-1)34-32-15-19(30-31-32)16-33-20-9-6-17(7-10-20)25-28-22-11-8-18(14-23(22)29-25)24-26-12-13-27-24/h1-11,14-15H,12-13,16H2,(H,26,27)(H,28,29)
InChIKeyGFXVZGYQXSSKHH-UHFFFAOYSA-N
XLogP4.31
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.31
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-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[(1-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole (CID 162668441) is 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[(1-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[(1-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[(1-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole is c1ccc(Sn2cc(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-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole?
The InChIKey is GFXVZGYQXSSKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7OS/c1-2-4-21(5-3-1)34-32-15-19(30-31-32)16-33-20-9-6-17(7-10-20)25-28-22-11-8-18(14-23(22)29-25)24-26-12-13-27-24/h1-11,14-15H,12-13,16H2,(H,26,27)(H,28,29).
What are the key properties of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[(1-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole?
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[(1-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole has a molecular weight of 467.56 g/mol, XLogP of 4.31, 7 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-phenylsulfanyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 162668441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).