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

C22H15Cl2N5O2S — CID 2213056

IUPAC5-(2,4-dichlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
SMILESCc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C22H15Cl2N5O2S/c1-11-3-4-13(21-28-29-12(2)26-27-22(29)32-21)9-17(11)25-20(30)19-8-7-18(31-19)15-6-5-14(23)10-16(15)24/h3-10H,1-2H3,(H,25,30)
InChIKeyBXOPZBWVLFHRDN-UHFFFAOYSA-N
MW484.37 g/mol
LogP6.29
Rot. Bonds4

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

5-(2,4-dichlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (PubChem CID 2213056) has the molecular formula C22H15Cl2N5O2S and a molecular weight of 484.37 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-N-[2-methyl-5-(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-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
PubChem CID2213056
Molecular FormulaC22H15Cl2N5O2S
Molecular Weight484.37 g/mol
Exact Mass483.03
IUPAC Name5-(2,4-dichlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
SMILESCc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C22H15Cl2N5O2S/c1-11-3-4-13(21-28-29-12(2)26-27-22(29)32-21)9-17(11)25-20(30)19-8-7-18(31-19)15-6-5-14(23)10-16(15)24/h3-10H,1-2H3,(H,25,30)
InChIKeyBXOPZBWVLFHRDN-UHFFFAOYSA-N
XLogP6.29
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-N-[2-methyl-5-(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-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (CID 2213056) is 5-(2,4-dichlorophenyl)-N-[2-methyl-5-(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-[2-methyl-5-(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-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide is Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
The InChIKey is BXOPZBWVLFHRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N5O2S/c1-11-3-4-13(21-28-29-12(2)26-27-22(29)32-21)9-17(11)25-20(30)19-8-7-18(31-19)15-6-5-14(23)10-16(15)24/h3-10H,1-2H3,(H,25,30).
What are the key properties of 5-(2,4-dichlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide?
5-(2,4-dichlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide has a molecular weight of 484.37 g/mol, XLogP of 6.29, 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-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 2213056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).