5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride

C20H21Cl2N7O — CID 44627865

IUPAC5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride
SMILESCl.Cl.Oc1cc(C2=NCCN2)ccc1-c1cn(-c2cccc(C3=NCCN3)c2)nn1
InChIInChI=1S/C20H19N7O.2ClH/c28-18-11-14(20-23-8-9-24-20)4-5-16(18)17-12-27(26-25-17)15-3-1-2-13(10-15)19-21-6-7-22-19;;/h1-5,10-12,28H,6-9H2,(H,21,22)(H,23,24);2*1H
InChIKeyRROOWZUXJZLDHR-UHFFFAOYSA-N
MW446.34 g/mol
LogP2.18
Rot. Bonds4

About 5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride

5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride (PubChem CID 44627865) has the molecular formula C20H21Cl2N7O and a molecular weight of 446.34 g/mol. Its IUPAC name is 5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride
PubChem CID44627865
Molecular FormulaC20H21Cl2N7O
Molecular Weight446.34 g/mol
Exact Mass445.12
IUPAC Name5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride
SMILESCl.Cl.Oc1cc(C2=NCCN2)ccc1-c1cn(-c2cccc(C3=NCCN3)c2)nn1
InChIInChI=1S/C20H19N7O.2ClH/c28-18-11-14(20-23-8-9-24-20)4-5-16(18)17-12-27(26-25-17)15-3-1-2-13(10-15)19-21-6-7-22-19;;/h1-5,10-12,28H,6-9H2,(H,21,22)(H,23,24);2*1H
InChIKeyRROOWZUXJZLDHR-UHFFFAOYSA-N
XLogP2.18
TPSA99.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride?
The IUPAC name of 5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride (CID 44627865) is 5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride.
What is the SMILES notation for 5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride?
The canonical SMILES for 5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride is Cl.Cl.Oc1cc(C2=NCCN2)ccc1-c1cn(-c2cccc(C3=NCCN3)c2)nn1.
What is the InChIKey of 5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride?
The InChIKey is RROOWZUXJZLDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O.2ClH/c28-18-11-14(20-23-8-9-24-20)4-5-16(18)17-12-27(26-25-17)15-3-1-2-13(10-15)19-21-6-7-22-19;;/h1-5,10-12,28H,6-9H2,(H,21,22)(H,23,24);2*1H.
What are the key properties of 5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride?
5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride has a molecular weight of 446.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]triazol-4-yl]phenol;dihydrochloride is sourced from PubChem (CID 44627865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).