3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine

C18H16F3N3 — CID 11121105

IUPAC3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine
SMILESCc1ccc(C2=NNC(c3ccccc3C)N=C2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3/c1-11-7-9-13(10-8-11)15-16(18(19,20)21)22-17(24-23-15)14-6-4-3-5-12(14)2/h3-10,17,24H,1-2H3
InChIKeyRMGVTUVVLWHMMT-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.31
Rot. Bonds2

About 3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine

3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine (PubChem CID 11121105) has the molecular formula C18H16F3N3 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine.

Molecular Properties

Compound Name3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine
PubChem CID11121105
Molecular FormulaC18H16F3N3
Molecular Weight331.34 g/mol
Exact Mass331.13
IUPAC Name3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine
SMILESCc1ccc(C2=NNC(c3ccccc3C)N=C2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3/c1-11-7-9-13(10-8-11)15-16(18(19,20)21)22-17(24-23-15)14-6-4-3-5-12(14)2/h3-10,17,24H,1-2H3
InChIKeyRMGVTUVVLWHMMT-UHFFFAOYSA-N
XLogP4.31
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine?
The IUPAC name of 3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine (CID 11121105) is 3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine.
What is the SMILES notation for 3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine?
The canonical SMILES for 3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine is Cc1ccc(C2=NNC(c3ccccc3C)N=C2C(F)(F)F)cc1.
What is the InChIKey of 3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine?
The InChIKey is RMGVTUVVLWHMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3/c1-11-7-9-13(10-8-11)15-16(18(19,20)21)22-17(24-23-15)14-6-4-3-5-12(14)2/h3-10,17,24H,1-2H3.
What are the key properties of 3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine?
3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine has a molecular weight of 331.34 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine is sourced from PubChem (CID 11121105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).