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

C21H14F6N6OS — CID 162675886

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
SMILESCc1ccsc1/C=N/NC(=O)c1nnn(-c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1C
InChIInChI=1S/C21H14F6N6OS/c1-10-6-7-35-15(10)9-28-31-19(34)17-11(2)33(32-30-17)14-8-16(21(25,26)27)29-18-12(14)4-3-5-13(18)20(22,23)24/h3-9H,1-2H3,(H,31,34)/b28-9+
InChIKeyKTZWCRJGXORZNT-HIUVJMHLSA-N
MW512.44 g/mol
LogP5.30
Rot. Bonds4

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

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide (PubChem CID 162675886) has the molecular formula C21H14F6N6OS and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
PubChem CID162675886
Molecular FormulaC21H14F6N6OS
Molecular Weight512.44 g/mol
Exact Mass512.09
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
SMILESCc1ccsc1/C=N/NC(=O)c1nnn(-c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1C
InChIInChI=1S/C21H14F6N6OS/c1-10-6-7-35-15(10)9-28-31-19(34)17-11(2)33(32-30-17)14-8-16(21(25,26)27)29-18-12(14)4-3-5-13(18)20(22,23)24/h3-9H,1-2H3,(H,31,34)/b28-9+
InChIKeyKTZWCRJGXORZNT-HIUVJMHLSA-N
XLogP5.30
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 55.30
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 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide (CID 162675886) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide is Cc1ccsc1/C=N/NC(=O)c1nnn(-c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1C.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide?
The InChIKey is KTZWCRJGXORZNT-HIUVJMHLSA-N. The full InChI is InChI=1S/C21H14F6N6OS/c1-10-6-7-35-15(10)9-28-31-19(34)17-11(2)33(32-30-17)14-8-16(21(25,26)27)29-18-12(14)4-3-5-13(18)20(22,23)24/h3-9H,1-2H3,(H,31,34)/b28-9+.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide has a molecular weight of 512.44 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 162675886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).