3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride

C21H19ClN6 — CID 57398866

IUPAC3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride
SMILESCc1cc(-c2ccccn2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1.Cl
InChIInChI=1S/C21H18N6.ClH/c1-14-9-17(20-5-3-4-8-23-20)10-15(2)19(14)7-6-16-11-18(13-22-12-16)21-24-26-27-25-21;/h3-13H,1-2H3,(H,24,25,26,27);1H/b7-6+;
InChIKeyRGNYFCKORHOKTQ-UHDJGPCESA-N
MW390.88 g/mol
LogP4.53
Rot. Bonds4

About 3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride

3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride (PubChem CID 57398866) has the molecular formula C21H19ClN6 and a molecular weight of 390.88 g/mol. Its IUPAC name is 3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride.

Molecular Properties

Compound Name3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride
PubChem CID57398866
Molecular FormulaC21H19ClN6
Molecular Weight390.88 g/mol
Exact Mass390.14
IUPAC Name3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride
SMILESCc1cc(-c2ccccn2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1.Cl
InChIInChI=1S/C21H18N6.ClH/c1-14-9-17(20-5-3-4-8-23-20)10-15(2)19(14)7-6-16-11-18(13-22-12-16)21-24-26-27-25-21;/h3-13H,1-2H3,(H,24,25,26,27);1H/b7-6+;
InChIKeyRGNYFCKORHOKTQ-UHDJGPCESA-N
XLogP4.53
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride?
The IUPAC name of 3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride (CID 57398866) is 3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride.
What is the SMILES notation for 3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride?
The canonical SMILES for 3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride is Cc1cc(-c2ccccn2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1.Cl.
What is the InChIKey of 3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride?
The InChIKey is RGNYFCKORHOKTQ-UHDJGPCESA-N. The full InChI is InChI=1S/C21H18N6.ClH/c1-14-9-17(20-5-3-4-8-23-20)10-15(2)19(14)7-6-16-11-18(13-22-12-16)21-24-26-27-25-21;/h3-13H,1-2H3,(H,24,25,26,27);1H/b7-6+;.
What are the key properties of 3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride?
3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride has a molecular weight of 390.88 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2,6-dimethyl-4-pyridin-2-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride is sourced from PubChem (CID 57398866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).