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

C21H18N6 — CID 164628585

IUPAC3-[(E)-2-(2,6-dimethyl-4-pyridin-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine
SMILESCc1cc(-c2ccncc2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1
InChIInChI=1S/C21H18N6/c1-14-9-18(17-5-7-22-8-6-17)10-15(2)20(14)4-3-16-11-19(13-23-12-16)21-24-26-27-25-21/h3-13H,1-2H3,(H,24,25,26,27)/b4-3+
InChIKeyXGTPMEKYWGOXHV-ONEGZZNKSA-N
MW354.42 g/mol
LogP4.11
Rot. Bonds4

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

3-[(E)-2-(2,6-dimethyl-4-pyridin-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine (PubChem CID 164628585) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 3-[(E)-2-(2,6-dimethyl-4-pyridin-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name3-[(E)-2-(2,6-dimethyl-4-pyridin-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine
PubChem CID164628585
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name3-[(E)-2-(2,6-dimethyl-4-pyridin-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine
SMILESCc1cc(-c2ccncc2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1
InChIInChI=1S/C21H18N6/c1-14-9-18(17-5-7-22-8-6-17)10-15(2)20(14)4-3-16-11-19(13-23-12-16)21-24-26-27-25-21/h3-13H,1-2H3,(H,24,25,26,27)/b4-3+
InChIKeyXGTPMEKYWGOXHV-ONEGZZNKSA-N
XLogP4.11
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.11
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-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of 3-[(E)-2-(2,6-dimethyl-4-pyridin-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine (CID 164628585) is 3-[(E)-2-(2,6-dimethyl-4-pyridin-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine.
What is the SMILES notation for 3-[(E)-2-(2,6-dimethyl-4-pyridin-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for 3-[(E)-2-(2,6-dimethyl-4-pyridin-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine is Cc1cc(-c2ccncc2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1.
What is the InChIKey of 3-[(E)-2-(2,6-dimethyl-4-pyridin-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine?
The InChIKey is XGTPMEKYWGOXHV-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H18N6/c1-14-9-18(17-5-7-22-8-6-17)10-15(2)20(14)4-3-16-11-19(13-23-12-16)21-24-26-27-25-21/h3-13H,1-2H3,(H,24,25,26,27)/b4-3+.
What are the key properties of 3-[(E)-2-(2,6-dimethyl-4-pyridin-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine?
3-[(E)-2-(2,6-dimethyl-4-pyridin-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine has a molecular weight of 354.42 g/mol, XLogP of 4.11, 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-4-ylphenyl)ethenyl]-5-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 164628585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).