3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine

C21H18N4 — CID 155564309

IUPAC3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
SMILESCc1cccc(-c2cn(Cc3ccc(-c4cccnc4)cc3)nn2)c1
InChIInChI=1S/C21H18N4/c1-16-4-2-5-19(12-16)21-15-25(24-23-21)14-17-7-9-18(10-8-17)20-6-3-11-22-13-20/h2-13,15H,14H2,1H3
InChIKeyJRGLHUFNZUQJNB-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.36
Rot. Bonds4

About 3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine

3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine (PubChem CID 155564309) has the molecular formula C21H18N4 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
PubChem CID155564309
Molecular FormulaC21H18N4
Molecular Weight326.40 g/mol
Exact Mass326.15
IUPAC Name3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
SMILESCc1cccc(-c2cn(Cc3ccc(-c4cccnc4)cc3)nn2)c1
InChIInChI=1S/C21H18N4/c1-16-4-2-5-19(12-16)21-15-25(24-23-21)14-17-7-9-18(10-8-17)20-6-3-11-22-13-20/h2-13,15H,14H2,1H3
InChIKeyJRGLHUFNZUQJNB-UHFFFAOYSA-N
XLogP4.36
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine?
The IUPAC name of 3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine (CID 155564309) is 3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine.
What is the SMILES notation for 3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine?
The canonical SMILES for 3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine is Cc1cccc(-c2cn(Cc3ccc(-c4cccnc4)cc3)nn2)c1.
What is the InChIKey of 3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine?
The InChIKey is JRGLHUFNZUQJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4/c1-16-4-2-5-19(12-16)21-15-25(24-23-21)14-17-7-9-18(10-8-17)20-6-3-11-22-13-20/h2-13,15H,14H2,1H3.
What are the key properties of 3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine?
3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine has a molecular weight of 326.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine is sourced from PubChem (CID 155564309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).