2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline

C13H9F3N4 — CID 14837837

IUPAC2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline
SMILESCc1cc(-n2cncn2)c2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C13H9F3N4/c1-8-4-12(20-7-17-6-18-20)10-3-2-9(13(14,15)16)5-11(10)19-8/h2-7H,1H3
InChIKeyHEYIOTMHCHUOHB-UHFFFAOYSA-N
MW278.24 g/mol
LogP3.14
Rot. Bonds1

About 2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline

2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline (PubChem CID 14837837) has the molecular formula C13H9F3N4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline
PubChem CID14837837
Molecular FormulaC13H9F3N4
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline
SMILESCc1cc(-n2cncn2)c2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C13H9F3N4/c1-8-4-12(20-7-17-6-18-20)10-3-2-9(13(14,15)16)5-11(10)19-8/h2-7H,1H3
InChIKeyHEYIOTMHCHUOHB-UHFFFAOYSA-N
XLogP3.14
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline?
The IUPAC name of 2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline (CID 14837837) is 2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline?
The canonical SMILES for 2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline is Cc1cc(-n2cncn2)c2ccc(C(F)(F)F)cc2n1.
What is the InChIKey of 2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline?
The InChIKey is HEYIOTMHCHUOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4/c1-8-4-12(20-7-17-6-18-20)10-3-2-9(13(14,15)16)5-11(10)19-8/h2-7H,1H3.
What are the key properties of 2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline?
2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline has a molecular weight of 278.24 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 14837837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).