1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride

C21H23Cl2N7O — CID 44627965

IUPAC1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride
SMILESCOc1cc(C2=NCCN2)ccc1-n1cc(-c2ccc(C3=NCCN3)cc2)nn1.Cl.Cl
InChIInChI=1S/C21H21N7O.2ClH/c1-29-19-12-16(21-24-10-11-25-21)6-7-18(19)28-13-17(26-27-28)14-2-4-15(5-3-14)20-22-8-9-23-20;;/h2-7,12-13H,8-11H2,1H3,(H,22,23)(H,24,25);2*1H
InChIKeyNMYFBKUVWDSEJA-UHFFFAOYSA-N
MW460.37 g/mol
LogP2.49
Rot. Bonds5

About 1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride

1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride (PubChem CID 44627965) has the molecular formula C21H23Cl2N7O and a molecular weight of 460.37 g/mol. Its IUPAC name is 1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride
PubChem CID44627965
Molecular FormulaC21H23Cl2N7O
Molecular Weight460.37 g/mol
Exact Mass459.13
IUPAC Name1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride
SMILESCOc1cc(C2=NCCN2)ccc1-n1cc(-c2ccc(C3=NCCN3)cc2)nn1.Cl.Cl
InChIInChI=1S/C21H21N7O.2ClH/c1-29-19-12-16(21-24-10-11-25-21)6-7-18(19)28-13-17(26-27-28)14-2-4-15(5-3-14)20-22-8-9-23-20;;/h2-7,12-13H,8-11H2,1H3,(H,22,23)(H,24,25);2*1H
InChIKeyNMYFBKUVWDSEJA-UHFFFAOYSA-N
XLogP2.49
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride?
The IUPAC name of 1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride (CID 44627965) is 1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride.
What is the SMILES notation for 1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride?
The canonical SMILES for 1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride is COc1cc(C2=NCCN2)ccc1-n1cc(-c2ccc(C3=NCCN3)cc2)nn1.Cl.Cl.
What is the InChIKey of 1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride?
The InChIKey is NMYFBKUVWDSEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O.2ClH/c1-29-19-12-16(21-24-10-11-25-21)6-7-18(19)28-13-17(26-27-28)14-2-4-15(5-3-14)20-22-8-9-23-20;;/h2-7,12-13H,8-11H2,1H3,(H,22,23)(H,24,25);2*1H.
What are the key properties of 1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride?
1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride has a molecular weight of 460.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenyl]-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazole;dihydrochloride is sourced from PubChem (CID 44627965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).