3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine

C29H26N4O — CID 59266242

IUPAC3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine
SMILESCC(C)(C)Oc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3cccnc3)cc2)cc1
InChIInChI=1S/C29H26N4O/c1-29(2,3)34-26-17-13-23(14-18-26)28-32-31-27(22-8-5-4-6-9-22)33(28)25-15-11-21(12-16-25)24-10-7-19-30-20-24/h4-20H,1-3H3
InChIKeyWUQIUQBANBMNCG-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.84
Rot. Bonds5

About 3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine

3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine (PubChem CID 59266242) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine
PubChem CID59266242
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine
SMILESCC(C)(C)Oc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3cccnc3)cc2)cc1
InChIInChI=1S/C29H26N4O/c1-29(2,3)34-26-17-13-23(14-18-26)28-32-31-27(22-8-5-4-6-9-22)33(28)25-15-11-21(12-16-25)24-10-7-19-30-20-24/h4-20H,1-3H3
InChIKeyWUQIUQBANBMNCG-UHFFFAOYSA-N
XLogP6.84
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine?
The IUPAC name of 3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine (CID 59266242) is 3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine.
What is the SMILES notation for 3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine?
The canonical SMILES for 3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine is CC(C)(C)Oc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3cccnc3)cc2)cc1.
What is the InChIKey of 3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine?
The InChIKey is WUQIUQBANBMNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O/c1-29(2,3)34-26-17-13-23(14-18-26)28-32-31-27(22-8-5-4-6-9-22)33(28)25-15-11-21(12-16-25)24-10-7-19-30-20-24/h4-20H,1-3H3.
What are the key properties of 3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine?
3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine has a molecular weight of 446.55 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine is sourced from PubChem (CID 59266242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).