3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine

C23H16F3N3 — CID 11395201

IUPAC3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine
SMILESCc1ccccc1-c1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1
InChIInChI=1S/C23H16F3N3/c1-15-4-2-3-5-20(15)22-27-14-21(28-29-22)18-8-6-16(7-9-18)17-10-12-19(13-11-17)23(24,25)26/h2-14H,1H3
InChIKeyKUSZYOMWCBAXOL-UHFFFAOYSA-N
MW391.40 g/mol
LogP6.20
Rot. Bonds3

About 3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine

3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine (PubChem CID 11395201) has the molecular formula C23H16F3N3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine
PubChem CID11395201
Molecular FormulaC23H16F3N3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine
SMILESCc1ccccc1-c1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1
InChIInChI=1S/C23H16F3N3/c1-15-4-2-3-5-20(15)22-27-14-21(28-29-22)18-8-6-16(7-9-18)17-10-12-19(13-11-17)23(24,25)26/h2-14H,1H3
InChIKeyKUSZYOMWCBAXOL-UHFFFAOYSA-N
XLogP6.20
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.40
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine?
The IUPAC name of 3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine (CID 11395201) is 3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine.
What is the SMILES notation for 3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine?
The canonical SMILES for 3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine is Cc1ccccc1-c1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1.
What is the InChIKey of 3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine?
The InChIKey is KUSZYOMWCBAXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3/c1-15-4-2-3-5-20(15)22-27-14-21(28-29-22)18-8-6-16(7-9-18)17-10-12-19(13-11-17)23(24,25)26/h2-14H,1H3.
What are the key properties of 3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine?
3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine has a molecular weight of 391.40 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine is sourced from PubChem (CID 11395201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).