N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide

C23H18F3N7O5 — CID 11692245

IUPACN-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H18F3N7O5/c1-12-20(22(34)30-28-11-13-9-18(37-2)19(38-3)10-17(13)33(35)36)29-31-32(12)16-7-8-27-21-14(16)5-4-6-15(21)23(24,25)26/h4-11H,1-3H3,(H,30,34)/b28-11+
InChIKeyFUOZUEWOEDCVNM-IPBVOBEMSA-N
MW529.44 g/mol
LogP3.83
Rot. Bonds7

About N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide

N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide (PubChem CID 11692245) has the molecular formula C23H18F3N7O5 and a molecular weight of 529.44 g/mol. Its IUPAC name is N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
PubChem CID11692245
Molecular FormulaC23H18F3N7O5
Molecular Weight529.44 g/mol
Exact Mass529.13
IUPAC NameN-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H18F3N7O5/c1-12-20(22(34)30-28-11-13-9-18(37-2)19(38-3)10-17(13)33(35)36)29-31-32(12)16-7-8-27-21-14(16)5-4-6-15(21)23(24,25)26/h4-11H,1-3H3,(H,30,34)/b28-11+
InChIKeyFUOZUEWOEDCVNM-IPBVOBEMSA-N
XLogP3.83
TPSA146.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
The IUPAC name of N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide (CID 11692245) is N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide.
What is the SMILES notation for N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
The canonical SMILES for N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide is COc1cc(/C=N/NC(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
The InChIKey is FUOZUEWOEDCVNM-IPBVOBEMSA-N. The full InChI is InChI=1S/C23H18F3N7O5/c1-12-20(22(34)30-28-11-13-9-18(37-2)19(38-3)10-17(13)33(35)36)29-31-32(12)16-7-8-27-21-14(16)5-4-6-15(21)23(24,25)26/h4-11H,1-3H3,(H,30,34)/b28-11+.
What are the key properties of N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide has a molecular weight of 529.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 11692245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).