1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide

C24H17F6N7O5 — CID 162668277

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c([N+](=O)[O-])c1OC
InChIInChI=1S/C24H17F6N7O5/c1-11-18(22(38)34-31-10-12-7-8-16(41-2)21(42-3)20(12)37(39)40)33-35-36(11)15-9-17(24(28,29)30)32-19-13(15)5-4-6-14(19)23(25,26)27/h4-10H,1-3H3,(H,34,38)/b31-10+
InChIKeyXXSMZOCMWXYSFK-VNTWQREPSA-N
MW597.43 g/mol
LogP4.85
Rot. Bonds7

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 162668277) has the molecular formula C24H17F6N7O5 and a molecular weight of 597.43 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID162668277
Molecular FormulaC24H17F6N7O5
Molecular Weight597.43 g/mol
Exact Mass597.12
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c([N+](=O)[O-])c1OC
InChIInChI=1S/C24H17F6N7O5/c1-11-18(22(38)34-31-10-12-7-8-16(41-2)21(42-3)20(12)37(39)40)33-35-36(11)15-9-17(24(28,29)30)32-19-13(15)5-4-6-14(19)23(25,26)27/h4-10H,1-3H3,(H,34,38)/b31-10+
InChIKeyXXSMZOCMWXYSFK-VNTWQREPSA-N
XLogP4.85
TPSA146.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.43
LogP ≤ 54.85
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 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide (CID 162668277) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide is COc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c([N+](=O)[O-])c1OC.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is XXSMZOCMWXYSFK-VNTWQREPSA-N. The full InChI is InChI=1S/C24H17F6N7O5/c1-11-18(22(38)34-31-10-12-7-8-16(41-2)21(42-3)20(12)37(39)40)33-35-36(11)15-9-17(24(28,29)30)32-19-13(15)5-4-6-14(19)23(25,26)27/h4-10H,1-3H3,(H,34,38)/b31-10+.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 597.43 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 162668277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).