5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide

C22H17F3N6O — CID 11647820

IUPAC5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)cc1
InChIInChI=1S/C22H17F3N6O/c1-13-6-8-15(9-7-13)12-27-29-21(32)19-14(2)31(30-28-19)18-10-11-26-20-16(18)4-3-5-17(20)22(23,24)25/h3-12H,1-2H3,(H,29,32)/b27-12+
InChIKeyMIIFDZLOSPVPPJ-KKMKTNMSSA-N
MW438.41 g/mol
LogP4.22
Rot. Bonds4

About 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide

5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide (PubChem CID 11647820) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
PubChem CID11647820
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)cc1
InChIInChI=1S/C22H17F3N6O/c1-13-6-8-15(9-7-13)12-27-29-21(32)19-14(2)31(30-28-19)18-10-11-26-20-16(18)4-3-5-17(20)22(23,24)25/h3-12H,1-2H3,(H,29,32)/b27-12+
InChIKeyMIIFDZLOSPVPPJ-KKMKTNMSSA-N
XLogP4.22
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide (CID 11647820) is 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide is Cc1ccc(/C=N/NC(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)cc1.
What is the InChIKey of 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
The InChIKey is MIIFDZLOSPVPPJ-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H17F3N6O/c1-13-6-8-15(9-7-13)12-27-29-21(32)19-14(2)31(30-28-19)18-10-11-26-20-16(18)4-3-5-17(20)22(23,24)25/h3-12H,1-2H3,(H,29,32)/b27-12+.
What are the key properties of 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 11647820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).