5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine

C13H8F3N3 — CID 16736016

IUPAC5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine
SMILESCc1cnnc(C#Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H8F3N3/c1-9-8-17-19-12(18-9)6-5-10-3-2-4-11(7-10)13(14,15)16/h2-4,7-8H,1H3
InChIKeyGSSJQBLTGAEIQZ-UHFFFAOYSA-N
MW263.22 g/mol
LogP2.60
Rot. Bonds

About 5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine

5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine (PubChem CID 16736016) has the molecular formula C13H8F3N3 and a molecular weight of 263.22 g/mol. Its IUPAC name is 5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine.

Molecular Properties

Compound Name5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine
PubChem CID16736016
Molecular FormulaC13H8F3N3
Molecular Weight263.22 g/mol
Exact Mass263.07
IUPAC Name5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine
SMILESCc1cnnc(C#Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H8F3N3/c1-9-8-17-19-12(18-9)6-5-10-3-2-4-11(7-10)13(14,15)16/h2-4,7-8H,1H3
InChIKeyGSSJQBLTGAEIQZ-UHFFFAOYSA-N
XLogP2.60
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride
CID 67048234
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol
CID 146563683
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709
methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate
CID 67047779
1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine
CID 106225701
1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene
CID 166522965
4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
CID 57429633
5-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 162568225
2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91604742
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine?
The IUPAC name of 5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine (CID 16736016) is 5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine.
What is the SMILES notation for 5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine?
The canonical SMILES for 5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine is Cc1cnnc(C#Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine?
The InChIKey is GSSJQBLTGAEIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3/c1-9-8-17-19-12(18-9)6-5-10-3-2-4-11(7-10)13(14,15)16/h2-4,7-8H,1H3.
What are the key properties of 5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine?
5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine has a molecular weight of 263.22 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine is sourced from PubChem (CID 16736016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).