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

C27H22N4 — CID 59266205

IUPAC3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
SMILESCc1ccc(-c2nnc(-c3ccc(C)cc3)n2-c2ccc(-c3cccnc3)cc2)cc1
InChIInChI=1S/C27H22N4/c1-19-5-9-22(10-6-19)26-29-30-27(23-11-7-20(2)8-12-23)31(26)25-15-13-21(14-16-25)24-4-3-17-28-18-24/h3-18H,1-2H3
InChIKeyOOSBIFQNJLWNCU-UHFFFAOYSA-N
MW402.50 g/mol
LogP6.28
Rot. Bonds4

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

3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine (PubChem CID 59266205) has the molecular formula C27H22N4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
PubChem CID59266205
Molecular FormulaC27H22N4
Molecular Weight402.50 g/mol
Exact Mass402.18
IUPAC Name3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
SMILESCc1ccc(-c2nnc(-c3ccc(C)cc3)n2-c2ccc(-c3cccnc3)cc2)cc1
InChIInChI=1S/C27H22N4/c1-19-5-9-22(10-6-19)26-29-30-27(23-11-7-20(2)8-12-23)31(26)25-15-13-21(14-16-25)24-4-3-17-28-18-24/h3-18H,1-2H3
InChIKeyOOSBIFQNJLWNCU-UHFFFAOYSA-N
XLogP6.28
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine?
The IUPAC name of 3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine (CID 59266205) is 3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine.
What is the SMILES notation for 3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine?
The canonical SMILES for 3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine is Cc1ccc(-c2nnc(-c3ccc(C)cc3)n2-c2ccc(-c3cccnc3)cc2)cc1.
What is the InChIKey of 3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine?
The InChIKey is OOSBIFQNJLWNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4/c1-19-5-9-22(10-6-19)26-29-30-27(23-11-7-20(2)8-12-23)31(26)25-15-13-21(14-16-25)24-4-3-17-28-18-24/h3-18H,1-2H3.
What are the key properties of 3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine?
3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine has a molecular weight of 402.50 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine is sourced from PubChem (CID 59266205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).