5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

C24H17ClF3N5O4S — CID 53338860

IUPAC5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H16ClN5O2S.C2HF3O2/c1-12-6-7-15(21-27-28-13(2)25-26-22(28)31-21)11-17(12)24-20(29)19-9-8-18(30-19)14-4-3-5-16(23)10-14;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,24,29);(H,6,7)
InChIKeyPYURLHUMYMZCDK-UHFFFAOYSA-N
MW563.95 g/mol
LogP6.27
Rot. Bonds4

About 5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53338860) has the molecular formula C24H17ClF3N5O4S and a molecular weight of 563.95 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53338860
Molecular FormulaC24H17ClF3N5O4S
Molecular Weight563.95 g/mol
Exact Mass563.06
IUPAC Name5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H16ClN5O2S.C2HF3O2/c1-12-6-7-15(21-27-28-13(2)25-26-22(28)31-21)11-17(12)24-20(29)19-9-8-18(30-19)14-4-3-5-16(23)10-14;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,24,29);(H,6,7)
InChIKeyPYURLHUMYMZCDK-UHFFFAOYSA-N
XLogP6.27
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53338860) is 5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PYURLHUMYMZCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2S.C2HF3O2/c1-12-6-7-15(21-27-28-13(2)25-26-22(28)31-21)11-17(12)24-20(29)19-9-8-18(30-19)14-4-3-5-16(23)10-14;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,24,29);(H,6,7).
What are the key properties of 5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.95 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53338860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).