1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide

C25H20F6N6O4 — CID 162644706

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c(OC)c1OC
InChIInChI=1S/C25H20F6N6O4/c1-12-19(23(38)35-32-11-13-8-9-17(39-2)22(41-4)21(13)40-3)34-36-37(12)16-10-18(25(29,30)31)33-20-14(16)6-5-7-15(20)24(26,27)28/h5-11H,1-4H3,(H,35,38)/b32-11+
InChIKeyOMSNBROIWZSCQA-MPRHAZATSA-N
MW582.46 g/mol
LogP4.95
Rot. Bonds7

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 162644706) has the molecular formula C25H20F6N6O4 and a molecular weight of 582.46 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
PubChem CID162644706
Molecular FormulaC25H20F6N6O4
Molecular Weight582.46 g/mol
Exact Mass582.15
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c(OC)c1OC
InChIInChI=1S/C25H20F6N6O4/c1-12-19(23(38)35-32-11-13-8-9-17(39-2)22(41-4)21(13)40-3)34-36-37(12)16-10-18(25(29,30)31)33-20-14(16)6-5-7-15(20)24(26,27)28/h5-11H,1-4H3,(H,35,38)/b32-11+
InChIKeyOMSNBROIWZSCQA-MPRHAZATSA-N
XLogP4.95
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 162644706) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide is COc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c(OC)c1OC.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is OMSNBROIWZSCQA-MPRHAZATSA-N. The full InChI is InChI=1S/C25H20F6N6O4/c1-12-19(23(38)35-32-11-13-8-9-17(39-2)22(41-4)21(13)40-3)34-36-37(12)16-10-18(25(29,30)31)33-20-14(16)6-5-7-15(20)24(26,27)28/h5-11H,1-4H3,(H,35,38)/b32-11+.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 582.46 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 162644706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).