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

C17H14BrN5O3S — CID 17176890

IUPAC5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide
SMILESCCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(Br)o4)c3)nn12
InChIInChI=1S/C17H14BrN5O3S/c1-3-14-20-21-17-23(14)22-16(27-17)9-4-5-11(25-2)10(8-9)19-15(24)12-6-7-13(18)26-12/h4-8H,3H2,1-2H3,(H,19,24)
InChIKeyRDUJMKWSRBUIRX-UHFFFAOYSA-N
MW448.30 g/mol
LogP4.03
Rot. Bonds5

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

5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide (PubChem CID 17176890) has the molecular formula C17H14BrN5O3S and a molecular weight of 448.30 g/mol. Its IUPAC name is 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide
PubChem CID17176890
Molecular FormulaC17H14BrN5O3S
Molecular Weight448.30 g/mol
Exact Mass447.00
IUPAC Name5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide
SMILESCCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(Br)o4)c3)nn12
InChIInChI=1S/C17H14BrN5O3S/c1-3-14-20-21-17-23(14)22-16(27-17)9-4-5-11(25-2)10(8-9)19-15(24)12-6-7-13(18)26-12/h4-8H,3H2,1-2H3,(H,19,24)
InChIKeyRDUJMKWSRBUIRX-UHFFFAOYSA-N
XLogP4.03
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide (CID 17176890) is 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide is CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(Br)o4)c3)nn12.
What is the InChIKey of 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide?
The InChIKey is RDUJMKWSRBUIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O3S/c1-3-14-20-21-17-23(14)22-16(27-17)9-4-5-11(25-2)10(8-9)19-15(24)12-6-7-13(18)26-12/h4-8H,3H2,1-2H3,(H,19,24).
What are the key properties of 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide?
5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide has a molecular weight of 448.30 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide is sourced from PubChem (CID 17176890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).