3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride

C20H18ClN5O — CID 57398867

IUPAC3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride
SMILESCc1cc(-c2ccco2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1.Cl
InChIInChI=1S/C20H17N5O.ClH/c1-13-8-16(19-4-3-7-26-19)9-14(2)18(13)6-5-15-10-17(12-21-11-15)20-22-24-25-23-20;/h3-12H,1-2H3,(H,22,23,24,25);1H/b6-5+;
InChIKeyOXUXFBQTNQPGCQ-IPZCTEOASA-N
MW379.85 g/mol
LogP4.73
Rot. Bonds4

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

3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride (PubChem CID 57398867) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride.

Molecular Properties

Compound Name3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride
PubChem CID57398867
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride
SMILESCc1cc(-c2ccco2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1.Cl
InChIInChI=1S/C20H17N5O.ClH/c1-13-8-16(19-4-3-7-26-19)9-14(2)18(13)6-5-15-10-17(12-21-11-15)20-22-24-25-23-20;/h3-12H,1-2H3,(H,22,23,24,25);1H/b6-5+;
InChIKeyOXUXFBQTNQPGCQ-IPZCTEOASA-N
XLogP4.73
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride?
The IUPAC name of 3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride (CID 57398867) is 3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride.
What is the SMILES notation for 3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride?
The canonical SMILES for 3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride is Cc1cc(-c2ccco2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1.Cl.
What is the InChIKey of 3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride?
The InChIKey is OXUXFBQTNQPGCQ-IPZCTEOASA-N. The full InChI is InChI=1S/C20H17N5O.ClH/c1-13-8-16(19-4-3-7-26-19)9-14(2)18(13)6-5-15-10-17(12-21-11-15)20-22-24-25-23-20;/h3-12H,1-2H3,(H,22,23,24,25);1H/b6-5+;.
What are the key properties of 3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride?
3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride has a molecular weight of 379.85 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride is sourced from PubChem (CID 57398867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).