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

C25H25N5 — CID 150793172

IUPAC3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline
SMILESCC(C)Cc1cn(-c2cccc(Nc3ccc(/C=C/c4cccnc4)cc3)c2)nn1
InChIInChI=1S/C25H25N5/c1-19(2)15-24-18-30(29-28-24)25-7-3-6-23(16-25)27-22-12-10-20(11-13-22)8-9-21-5-4-14-26-17-21/h3-14,16-19,27H,15H2,1-2H3/b9-8+
InChIKeyKEGXPZBINLNMMQ-CMDGGOBGSA-N
MW395.51 g/mol
LogP5.77
Rot. Bonds7

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

3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline (PubChem CID 150793172) has the molecular formula C25H25N5 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline
PubChem CID150793172
Molecular FormulaC25H25N5
Molecular Weight395.51 g/mol
Exact Mass395.21
IUPAC Name3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline
SMILESCC(C)Cc1cn(-c2cccc(Nc3ccc(/C=C/c4cccnc4)cc3)c2)nn1
InChIInChI=1S/C25H25N5/c1-19(2)15-24-18-30(29-28-24)25-7-3-6-23(16-25)27-22-12-10-20(11-13-22)8-9-21-5-4-14-26-17-21/h3-14,16-19,27H,15H2,1-2H3/b9-8+
InChIKeyKEGXPZBINLNMMQ-CMDGGOBGSA-N
XLogP5.77
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline?
The IUPAC name of 3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline (CID 150793172) is 3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline.
What is the SMILES notation for 3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline?
The canonical SMILES for 3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline is CC(C)Cc1cn(-c2cccc(Nc3ccc(/C=C/c4cccnc4)cc3)c2)nn1.
What is the InChIKey of 3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline?
The InChIKey is KEGXPZBINLNMMQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H25N5/c1-19(2)15-24-18-30(29-28-24)25-7-3-6-23(16-25)27-22-12-10-20(11-13-22)8-9-21-5-4-14-26-17-21/h3-14,16-19,27H,15H2,1-2H3/b9-8+.
What are the key properties of 3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline?
3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline has a molecular weight of 395.51 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)triazol-1-yl]-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline is sourced from PubChem (CID 150793172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).