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

C21H14BrN5O2S — CID 1294347

IUPAC5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
SMILESCc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)nn12
InChIInChI=1S/C21H14BrN5O2S/c1-12-24-25-21-27(12)26-20(30-21)14-4-8-16(9-5-14)23-19(28)18-11-10-17(29-18)13-2-6-15(22)7-3-13/h2-11H,1H3,(H,23,28)
InChIKeyKVNMUOXASHIHIE-UHFFFAOYSA-N
MW480.35 g/mol
LogP5.44
Rot. Bonds4

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

5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (PubChem CID 1294347) has the molecular formula C21H14BrN5O2S and a molecular weight of 480.35 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
PubChem CID1294347
Molecular FormulaC21H14BrN5O2S
Molecular Weight480.35 g/mol
Exact Mass479.01
IUPAC Name5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
SMILESCc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)nn12
InChIInChI=1S/C21H14BrN5O2S/c1-12-24-25-21-27(12)26-20(30-21)14-4-8-16(9-5-14)23-19(28)18-11-10-17(29-18)13-2-6-15(22)7-3-13/h2-11H,1H3,(H,23,28)
InChIKeyKVNMUOXASHIHIE-UHFFFAOYSA-N
XLogP5.44
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (CID 1294347) is 5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide is Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)nn12.
What is the InChIKey of 5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
The InChIKey is KVNMUOXASHIHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5O2S/c1-12-24-25-21-27(12)26-20(30-21)14-4-8-16(9-5-14)23-19(28)18-11-10-17(29-18)13-2-6-15(22)7-3-13/h2-11H,1H3,(H,23,28).
What are the key properties of 5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide has a molecular weight of 480.35 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 1294347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).