5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide

C16H12BrN5O2S — CID 2963717

IUPAC5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)nn12
InChIInChI=1S/C16H12BrN5O2S/c1-2-13-19-20-16-22(13)21-15(25-16)9-3-5-10(6-4-9)18-14(23)11-7-8-12(17)24-11/h3-8H,2H2,1H3,(H,18,23)
InChIKeyQSRFUXQEPHFQKV-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.02
Rot. Bonds4

About 5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide

5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (PubChem CID 2963717) has the molecular formula C16H12BrN5O2S and a molecular weight of 418.28 g/mol. Its IUPAC name is 5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
PubChem CID2963717
Molecular FormulaC16H12BrN5O2S
Molecular Weight418.28 g/mol
Exact Mass416.99
IUPAC Name5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)nn12
InChIInChI=1S/C16H12BrN5O2S/c1-2-13-19-20-16-22(13)21-15(25-16)9-3-5-10(6-4-9)18-14(23)11-7-8-12(17)24-11/h3-8H,2H2,1H3,(H,18,23)
InChIKeyQSRFUXQEPHFQKV-UHFFFAOYSA-N
XLogP4.02
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (CID 2963717) is 5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide is CCc1nnc2sc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)nn12.
What is the InChIKey of 5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
The InChIKey is QSRFUXQEPHFQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O2S/c1-2-13-19-20-16-22(13)21-15(25-16)9-3-5-10(6-4-9)18-14(23)11-7-8-12(17)24-11/h3-8H,2H2,1H3,(H,18,23).
What are the key properties of 5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide has a molecular weight of 418.28 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 2963717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).