2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide

C20H14F3N5O — CID 146326449

IUPAC2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2ccc(-c3ccccc3C(F)(F)F)nc2c1
InChIInChI=1S/C20H14F3N5O/c1-28-18(24-11-25-28)19(29)26-13-8-6-12-7-9-16(27-17(12)10-13)14-4-2-3-5-15(14)20(21,22)23/h2-11H,1H3,(H,26,29)
InChIKeyIVXYLVJLUBURLK-UHFFFAOYSA-N
MW397.36 g/mol
LogP4.30
Rot. Bonds3

About 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide

2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 146326449) has the molecular formula C20H14F3N5O and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide
PubChem CID146326449
Molecular FormulaC20H14F3N5O
Molecular Weight397.36 g/mol
Exact Mass397.12
IUPAC Name2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2ccc(-c3ccccc3C(F)(F)F)nc2c1
InChIInChI=1S/C20H14F3N5O/c1-28-18(24-11-25-28)19(29)26-13-8-6-12-7-9-16(27-17(12)10-13)14-4-2-3-5-15(14)20(21,22)23/h2-11H,1H3,(H,26,29)
InChIKeyIVXYLVJLUBURLK-UHFFFAOYSA-N
XLogP4.30
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide (CID 146326449) is 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide is Cn1ncnc1C(=O)Nc1ccc2ccc(-c3ccccc3C(F)(F)F)nc2c1.
What is the InChIKey of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is IVXYLVJLUBURLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O/c1-28-18(24-11-25-28)19(29)26-13-8-6-12-7-9-16(27-17(12)10-13)14-4-2-3-5-15(14)20(21,22)23/h2-11H,1H3,(H,26,29).
What are the key properties of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide?
2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 397.36 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]quinolin-7-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146326449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).