3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane

C28H34N6 — CID 153391516

IUPAC3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane
SMILESCC.CCN(CC)Cc1cn(-c2cccc(Nc3ccc(/C=C/c4ccccn4)cc3)c2)nn1
InChIInChI=1S/C26H28N6.C2H6/c1-3-31(4-2)19-25-20-32(30-29-25)26-10-7-9-24(18-26)28-23-15-12-21(13-16-23)11-14-22-8-5-6-17-27-22;1-2/h5-18,20,28H,3-4,19H2,1-2H3;1-2H3/b14-11+;
InChIKeyORXVNZXCIZBNQO-JHGYPSGKSA-N
MW454.62 g/mol
LogP6.44
Rot. Bonds9

About 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane

3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane (PubChem CID 153391516) has the molecular formula C28H34N6 and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane.

Molecular Properties

Compound Name3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane
PubChem CID153391516
Molecular FormulaC28H34N6
Molecular Weight454.62 g/mol
Exact Mass454.28
IUPAC Name3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane
SMILESCC.CCN(CC)Cc1cn(-c2cccc(Nc3ccc(/C=C/c4ccccn4)cc3)c2)nn1
InChIInChI=1S/C26H28N6.C2H6/c1-3-31(4-2)19-25-20-32(30-29-25)26-10-7-9-24(18-26)28-23-15-12-21(13-16-23)11-14-22-8-5-6-17-27-22;1-2/h5-18,20,28H,3-4,19H2,1-2H3;1-2H3/b14-11+;
InChIKeyORXVNZXCIZBNQO-JHGYPSGKSA-N
XLogP6.44
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane?
The IUPAC name of 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane (CID 153391516) is 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane.
What is the SMILES notation for 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane?
The canonical SMILES for 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane is CC.CCN(CC)Cc1cn(-c2cccc(Nc3ccc(/C=C/c4ccccn4)cc3)c2)nn1.
What is the InChIKey of 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane?
The InChIKey is ORXVNZXCIZBNQO-JHGYPSGKSA-N. The full InChI is InChI=1S/C26H28N6.C2H6/c1-3-31(4-2)19-25-20-32(30-29-25)26-10-7-9-24(18-26)28-23-15-12-21(13-16-23)11-14-22-8-5-6-17-27-22;1-2/h5-18,20,28H,3-4,19H2,1-2H3;1-2H3/b14-11+;.
What are the key properties of 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane?
3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane has a molecular weight of 454.62 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]aniline;ethane is sourced from PubChem (CID 153391516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).