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

C26H28N6 — CID 58173089

IUPAC3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]aniline
SMILESCCN(CC)Cc1cn(-c2cccc(Nc3ccc(/C=C/c4ccncc4)cc3)c2)nn1
InChIInChI=1S/C26H28N6/c1-3-31(4-2)19-25-20-32(30-29-25)26-7-5-6-24(18-26)28-23-12-10-21(11-13-23)8-9-22-14-16-27-17-15-22/h5-18,20,28H,3-4,19H2,1-2H3/b9-8+
InChIKeyUDFMDPLVYXUPHM-CMDGGOBGSA-N
MW424.55 g/mol
LogP5.42
Rot. Bonds9

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

3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]aniline (PubChem CID 58173089) has the molecular formula C26H28N6 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]aniline.

Molecular Properties

Compound Name3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]aniline
PubChem CID58173089
Molecular FormulaC26H28N6
Molecular Weight424.55 g/mol
Exact Mass424.24
IUPAC Name3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]aniline
SMILESCCN(CC)Cc1cn(-c2cccc(Nc3ccc(/C=C/c4ccncc4)cc3)c2)nn1
InChIInChI=1S/C26H28N6/c1-3-31(4-2)19-25-20-32(30-29-25)26-7-5-6-24(18-26)28-23-12-10-21(11-13-23)8-9-22-14-16-27-17-15-22/h5-18,20,28H,3-4,19H2,1-2H3/b9-8+
InChIKeyUDFMDPLVYXUPHM-CMDGGOBGSA-N
XLogP5.42
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.42
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-4-ylethenyl]phenyl]aniline?
The IUPAC name of 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]aniline (CID 58173089) is 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]aniline.
What is the SMILES notation for 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]aniline?
The canonical SMILES for 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]aniline is CCN(CC)Cc1cn(-c2cccc(Nc3ccc(/C=C/c4ccncc4)cc3)c2)nn1.
What is the InChIKey of 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]aniline?
The InChIKey is UDFMDPLVYXUPHM-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H28N6/c1-3-31(4-2)19-25-20-32(30-29-25)26-7-5-6-24(18-26)28-23-12-10-21(11-13-23)8-9-22-14-16-27-17-15-22/h5-18,20,28H,3-4,19H2,1-2H3/b9-8+.
What are the key properties of 3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]aniline?
3-[4-(diethylaminomethyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]aniline has a molecular weight of 424.55 g/mol, XLogP of 5.42, 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-4-ylethenyl]phenyl]aniline is sourced from PubChem (CID 58173089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).