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

C33H34N4O2 — CID 59266224

IUPAC3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine
SMILESCC(C)(C)Oc1ccc(-c2nnc(-c3ccc(OC(C)(C)C)cc3)n2-c2ccc(-c3cccnc3)cc2)cc1
InChIInChI=1S/C33H34N4O2/c1-32(2,3)38-28-17-11-24(12-18-28)30-35-36-31(25-13-19-29(20-14-25)39-33(4,5)6)37(30)27-15-9-23(10-16-27)26-8-7-21-34-22-26/h7-22H,1-6H3
InChIKeyQOJCKJFKBGKCGG-UHFFFAOYSA-N
MW518.66 g/mol
LogP8.02
Rot. Bonds6

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

3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine (PubChem CID 59266224) has the molecular formula C33H34N4O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine
PubChem CID59266224
Molecular FormulaC33H34N4O2
Molecular Weight518.66 g/mol
Exact Mass518.27
IUPAC Name3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine
SMILESCC(C)(C)Oc1ccc(-c2nnc(-c3ccc(OC(C)(C)C)cc3)n2-c2ccc(-c3cccnc3)cc2)cc1
InChIInChI=1S/C33H34N4O2/c1-32(2,3)38-28-17-11-24(12-18-28)30-35-36-31(25-13-19-29(20-14-25)39-33(4,5)6)37(30)27-15-9-23(10-16-27)26-8-7-21-34-22-26/h7-22H,1-6H3
InChIKeyQOJCKJFKBGKCGG-UHFFFAOYSA-N
XLogP8.02
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine?
The IUPAC name of 3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine (CID 59266224) is 3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine.
What is the SMILES notation for 3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine?
The canonical SMILES for 3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine is CC(C)(C)Oc1ccc(-c2nnc(-c3ccc(OC(C)(C)C)cc3)n2-c2ccc(-c3cccnc3)cc2)cc1.
What is the InChIKey of 3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine?
The InChIKey is QOJCKJFKBGKCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O2/c1-32(2,3)38-28-17-11-24(12-18-28)30-35-36-31(25-13-19-29(20-14-25)39-33(4,5)6)37(30)27-15-9-23(10-16-27)26-8-7-21-34-22-26/h7-22H,1-6H3.
What are the key properties of 3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine?
3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine has a molecular weight of 518.66 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-triazol-4-yl]phenyl]pyridine is sourced from PubChem (CID 59266224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).