4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine

C42H34N10 — CID 139147101

IUPAC4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine
SMILESC(=C/c1ccc(-c2cn(Cc3ccncc3)nn2)cc1)\c1ccncc1.C(=C/c1ccc(-c2cn(Cc3ccncc3)nn2)cc1)\c1ccncc1
InChIInChI=1S/2C21H17N5/c2*1(2-18-7-11-22-12-8-18)17-3-5-20(6-4-17)21-16-26(25-24-21)15-19-9-13-23-14-10-19/h2*1-14,16H,15H2/b2*2-1+
InChIKeyJTUMEPOPJFIVER-MAZDBSFSSA-N
MW678.80 g/mol
LogP7.91
Rot. Bonds10

About 4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine

4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine (PubChem CID 139147101) has the molecular formula C42H34N10 and a molecular weight of 678.80 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine
PubChem CID139147101
Molecular FormulaC42H34N10
Molecular Weight678.80 g/mol
Exact Mass678.30
IUPAC Name4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine
SMILESC(=C/c1ccc(-c2cn(Cc3ccncc3)nn2)cc1)\c1ccncc1.C(=C/c1ccc(-c2cn(Cc3ccncc3)nn2)cc1)\c1ccncc1
InChIInChI=1S/2C21H17N5/c2*1(2-18-7-11-22-12-8-18)17-3-5-20(6-4-17)21-16-26(25-24-21)15-19-9-13-23-14-10-19/h2*1-14,16H,15H2/b2*2-1+
InChIKeyJTUMEPOPJFIVER-MAZDBSFSSA-N
XLogP7.91
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine with MolForge

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Related Compounds

3-[4-[[4-(4-Methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155542000
3-[4-[[4-(3-Methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155564309
(3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70980593
3-[1-[6-[4-(2-Phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine
CID 86306022
3-[1-[7-[4-(2-Phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine
CID 86306023
3-[1-[8-[4-(2-Phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine
CID 86306024
3-[1-[(4-Pyridin-3-ylphenyl)methyl]triazol-4-yl]aniline
CID 149961985
3-[4-[[4-(2-Fluorophenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155524105
3-[1-[7-[1-(2-Phenylphenyl)triazol-4-yl]heptyl]triazol-4-yl]pyridine
CID 137644786
3-[4-[7-[4-(2-Phenylphenyl)triazol-1-yl]heptyl]triazol-1-yl]pyridine
CID 137656922
(3R)-3-[4-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155546523
3-[4-[(4-Phenyltriazol-1-yl)methyl]phenyl]pyridine
CID 155556917

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine?
The IUPAC name of 4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine (CID 139147101) is 4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine.
What is the SMILES notation for 4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine?
The canonical SMILES for 4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine is C(=C/c1ccc(-c2cn(Cc3ccncc3)nn2)cc1)\c1ccncc1.C(=C/c1ccc(-c2cn(Cc3ccncc3)nn2)cc1)\c1ccncc1.
What is the InChIKey of 4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine?
The InChIKey is JTUMEPOPJFIVER-MAZDBSFSSA-N. The full InChI is InChI=1S/2C21H17N5/c2*1(2-18-7-11-22-12-8-18)17-3-5-20(6-4-17)21-16-26(25-24-21)15-19-9-13-23-14-10-19/h2*1-14,16H,15H2/b2*2-1+.
What are the key properties of 4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine?
4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine has a molecular weight of 678.80 g/mol, XLogP of 7.91, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]triazol-1-yl]methyl]pyridine is sourced from PubChem (CID 139147101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).