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

C20H15F3N6OS — CID 11662241

IUPAC5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
SMILESCc1ccsc1/C=N/NC(=O)c1nnn(-c2ccnc3c(C(F)(F)F)cccc23)c1C
InChIInChI=1S/C20H15F3N6OS/c1-11-7-9-31-16(11)10-25-27-19(30)17-12(2)29(28-26-17)15-6-8-24-18-13(15)4-3-5-14(18)20(21,22)23/h3-10H,1-2H3,(H,27,30)/b25-10+
InChIKeyPUPSVXKDPFACDM-KIBLKLHPSA-N
MW444.44 g/mol
LogP4.28
Rot. Bonds4

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

5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide (PubChem CID 11662241) has the molecular formula C20H15F3N6OS and a molecular weight of 444.44 g/mol. Its IUPAC name is 5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
PubChem CID11662241
Molecular FormulaC20H15F3N6OS
Molecular Weight444.44 g/mol
Exact Mass444.10
IUPAC Name5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
SMILESCc1ccsc1/C=N/NC(=O)c1nnn(-c2ccnc3c(C(F)(F)F)cccc23)c1C
InChIInChI=1S/C20H15F3N6OS/c1-11-7-9-31-16(11)10-25-27-19(30)17-12(2)29(28-26-17)15-6-8-24-18-13(15)4-3-5-14(18)20(21,22)23/h3-10H,1-2H3,(H,27,30)/b25-10+
InChIKeyPUPSVXKDPFACDM-KIBLKLHPSA-N
XLogP4.28
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide (CID 11662241) is 5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide is Cc1ccsc1/C=N/NC(=O)c1nnn(-c2ccnc3c(C(F)(F)F)cccc23)c1C.
What is the InChIKey of 5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
The InChIKey is PUPSVXKDPFACDM-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H15F3N6OS/c1-11-7-9-31-16(11)10-25-27-19(30)17-12(2)29(28-26-17)15-6-8-24-18-13(15)4-3-5-14(18)20(21,22)23/h3-10H,1-2H3,(H,27,30)/b25-10+.
What are the key properties of 5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide?
5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide has a molecular weight of 444.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 11662241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).