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

C21H13Cl2N5O2S — CID 2953653

IUPAC5-(2,4-dichlorophenyl)-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(Cl)cc5Cl)o4)cc3)nn12
InChIInChI=1S/C21H13Cl2N5O2S/c1-11-25-26-21-28(11)27-20(31-21)12-2-5-14(6-3-12)24-19(29)18-9-8-17(30-18)15-7-4-13(22)10-16(15)23/h2-10H,1H3,(H,24,29)
InChIKeyYJOYTQQCKRNIPB-UHFFFAOYSA-N
MW470.34 g/mol
LogP5.98
Rot. Bonds4

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

5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (PubChem CID 2953653) has the molecular formula C21H13Cl2N5O2S and a molecular weight of 470.34 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
PubChem CID2953653
Molecular FormulaC21H13Cl2N5O2S
Molecular Weight470.34 g/mol
Exact Mass469.02
IUPAC Name5-(2,4-dichlorophenyl)-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(Cl)cc5Cl)o4)cc3)nn12
InChIInChI=1S/C21H13Cl2N5O2S/c1-11-25-26-21-28(11)27-20(31-21)12-2-5-14(6-3-12)24-19(29)18-9-8-17(30-18)15-7-4-13(22)10-16(15)23/h2-10H,1H3,(H,24,29)
InChIKeyYJOYTQQCKRNIPB-UHFFFAOYSA-N
XLogP5.98
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (CID 2953653) is 5-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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(Cl)cc5Cl)o4)cc3)nn12.
What is the InChIKey of 5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
The InChIKey is YJOYTQQCKRNIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O2S/c1-11-25-26-21-28(11)27-20(31-21)12-2-5-14(6-3-12)24-19(29)18-9-8-17(30-18)15-7-4-13(22)10-16(15)23/h2-10H,1H3,(H,24,29).
What are the key properties of 5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
5-(2,4-dichlorophenyl)-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 470.34 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-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 2953653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).