N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H20Cl2N4O2S — CID 2956132

IUPACN-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2ccccc2)o1
InChIInChI=1S/C23H20Cl2N4O2S/c1-15-7-9-18(31-15)10-12-21-27-28-23(29(21)17-5-3-2-4-6-17)32-14-22(30)26-20-13-16(24)8-11-19(20)25/h2-9,11,13H,10,12,14H2,1H3,(H,26,30)
InChIKeyKHKKXPVULHEMJH-UHFFFAOYSA-N
MW487.41 g/mol
LogP5.99
Rot. Bonds8

About N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2956132) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2956132
Molecular FormulaC23H20Cl2N4O2S
Molecular Weight487.41 g/mol
Exact Mass486.07
IUPAC NameN-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2ccccc2)o1
InChIInChI=1S/C23H20Cl2N4O2S/c1-15-7-9-18(31-15)10-12-21-27-28-23(29(21)17-5-3-2-4-6-17)32-14-22(30)26-20-13-16(24)8-11-19(20)25/h2-9,11,13H,10,12,14H2,1H3,(H,26,30)
InChIKeyKHKKXPVULHEMJH-UHFFFAOYSA-N
XLogP5.99
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2956132) is N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(CCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2ccccc2)o1.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KHKKXPVULHEMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c1-15-7-9-18(31-15)10-12-21-27-28-23(29(21)17-5-3-2-4-6-17)32-14-22(30)26-20-13-16(24)8-11-19(20)25/h2-9,11,13H,10,12,14H2,1H3,(H,26,30).
What are the key properties of N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.41 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2956132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).