ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine

C28H39N5 — CID 159478755

IUPACethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine
SMILESC/C(=C\c1ccccc1)c1ccccn1.CC.CC.CC.Cn1nnnc1-c1ccccc1
InChIInChI=1S/C14H13N.C8H8N4.3C2H6/c1-12(14-9-5-6-10-15-14)11-13-7-3-2-4-8-13;1-12-8(9-10-11-12)7-5-3-2-4-6-7;3*1-2/h2-11H,1H3;2-6H,1H3;3*1-2H3/b12-11+;;;;
InChIKeyLWSNQVIQSXSONE-MOSUJMLHSA-N
MW445.66 g/mol
LogP7.60
Rot. Bonds3

About ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine

ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine (PubChem CID 159478755) has the molecular formula C28H39N5 and a molecular weight of 445.66 g/mol. Its IUPAC name is ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine.

Molecular Properties

Compound Nameethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine
PubChem CID159478755
Molecular FormulaC28H39N5
Molecular Weight445.66 g/mol
Exact Mass445.32
IUPAC Nameethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine
SMILESC/C(=C\c1ccccc1)c1ccccn1.CC.CC.CC.Cn1nnnc1-c1ccccc1
InChIInChI=1S/C14H13N.C8H8N4.3C2H6/c1-12(14-9-5-6-10-15-14)11-13-7-3-2-4-8-13;1-12-8(9-10-11-12)7-5-3-2-4-6-7;3*1-2/h2-11H,1H3;2-6H,1H3;3*1-2H3/b12-11+;;;;
InChIKeyLWSNQVIQSXSONE-MOSUJMLHSA-N
XLogP7.60
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.66
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine?
The IUPAC name of ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine (CID 159478755) is ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine.
What is the SMILES notation for ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine?
The canonical SMILES for ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine is C/C(=C\c1ccccc1)c1ccccn1.CC.CC.CC.Cn1nnnc1-c1ccccc1.
What is the InChIKey of ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine?
The InChIKey is LWSNQVIQSXSONE-MOSUJMLHSA-N. The full InChI is InChI=1S/C14H13N.C8H8N4.3C2H6/c1-12(14-9-5-6-10-15-14)11-13-7-3-2-4-8-13;1-12-8(9-10-11-12)7-5-3-2-4-6-7;3*1-2/h2-11H,1H3;2-6H,1H3;3*1-2H3/b12-11+;;;;.
What are the key properties of ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine?
ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine has a molecular weight of 445.66 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-5-phenyltetrazole;2-[(E)-1-phenylprop-1-en-2-yl]pyridine is sourced from PubChem (CID 159478755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).