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

C21H14ClN5O2S — CID 1259328

IUPAC5-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
SMILESCc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nn12
InChIInChI=1S/C21H14ClN5O2S/c1-12-24-25-21-27(12)26-20(30-21)14-5-3-7-16(11-14)23-19(28)18-9-8-17(29-18)13-4-2-6-15(22)10-13/h2-11H,1H3,(H,23,28)
InChIKeyLPIMFAXMTUBNRW-UHFFFAOYSA-N
MW435.90 g/mol
LogP5.33
Rot. Bonds4

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

5-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (PubChem CID 1259328) has the molecular formula C21H14ClN5O2S and a molecular weight of 435.90 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
PubChem CID1259328
Molecular FormulaC21H14ClN5O2S
Molecular Weight435.90 g/mol
Exact Mass435.06
IUPAC Name5-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
SMILESCc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nn12
InChIInChI=1S/C21H14ClN5O2S/c1-12-24-25-21-27(12)26-20(30-21)14-5-3-7-16(11-14)23-19(28)18-9-8-17(29-18)13-4-2-6-15(22)10-13/h2-11H,1H3,(H,23,28)
InChIKeyLPIMFAXMTUBNRW-UHFFFAOYSA-N
XLogP5.33
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.90
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (CID 1259328) is 5-(3-chlorophenyl)-N-[3-(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-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide is Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nn12.
What is the InChIKey of 5-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
The InChIKey is LPIMFAXMTUBNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O2S/c1-12-24-25-21-27(12)26-20(30-21)14-5-3-7-16(11-14)23-19(28)18-9-8-17(29-18)13-4-2-6-15(22)10-13/h2-11H,1H3,(H,23,28).
What are the key properties of 5-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
5-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide has a molecular weight of 435.90 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 1259328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).