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

C22H17F3N6O2 — CID 11503402

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)cc1
InChIInChI=1S/C22H17F3N6O2/c1-13-19(21(32)29-27-12-14-6-8-15(33-2)9-7-14)28-30-31(13)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+
InChIKeyAIDPRUKIIGEBHF-KKMKTNMSSA-N
MW454.41 g/mol
LogP3.92
Rot. Bonds5

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

N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide (PubChem CID 11503402) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
PubChem CID11503402
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)cc1
InChIInChI=1S/C22H17F3N6O2/c1-13-19(21(32)29-27-12-14-6-8-15(33-2)9-7-14)28-30-31(13)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+
InChIKeyAIDPRUKIIGEBHF-KKMKTNMSSA-N
XLogP3.92
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

5-(3,5-Difluorophenyl)-3-[(3-methoxyquinolin-6-yl)methyl]triazolo[4,5-c]pyridin-4-one
CID 44513258
N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-2-(2-methoxyphenyl)-4-quinolinecarbohydrazide
CID 5433358
N'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylene]-2-(2-methoxyphenyl)-4-quinolinecarbohydrazide
CID 5433359
4-[(7-methoxyquinolin-4-yl)amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 137631909
4-[[2,6-difluoro-3-(6-methoxy-3-pyridinyl)benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 162673767
(E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazol-4-yl]prop-2-en-1-one
CID 11590239
5-methyl-N-[(E)-p-tolylmethyleneamino]-1-[8-(trifluoromethyl)-4-quinolyl]triazole-4-carboxamide
CID 11647820
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 9680489
N-[(E)-2-furylmethyleneamino]-5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazole-4-carboxamide
CID 11546108
(E)-3-(2-furyl)-1-[5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazol-4-yl]prop-2-en-1-one
CID 11567471
N-[(E)-(4,5-dimethoxy-2-nitro-phenyl)methyleneamino]-5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazole-4-carboxamide
CID 11692245
US9828369, Example 132
CID 118928942

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide (CID 11503402) is N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide is COc1ccc(/C=N/NC(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
The InChIKey is AIDPRUKIIGEBHF-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-13-19(21(32)29-27-12-14-6-8-15(33-2)9-7-14)28-30-31(13)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 N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide has a molecular weight of 454.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 11503402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).