N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H17Cl2N5O2S — CID 126197840

IUPACN-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1c(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H17Cl2N5O2S/c28-18-11-12-19(21(29)13-18)25-32-27(34-33-25)37-15-22(35)31-26-20(14-30)23(16-7-3-1-4-8-16)24(36-26)17-9-5-2-6-10-17/h1-13H,15H2,(H,31,35)(H,32,33,34)
InChIKeyJDMZPYIWQRWEEQ-UHFFFAOYSA-N
MW546.44 g/mol
LogP7.31
Rot. Bonds7

About N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126197840) has the molecular formula C27H17Cl2N5O2S and a molecular weight of 546.44 g/mol. Its IUPAC name is N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126197840
Molecular FormulaC27H17Cl2N5O2S
Molecular Weight546.44 g/mol
Exact Mass545.05
IUPAC NameN-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1c(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H17Cl2N5O2S/c28-18-11-12-19(21(29)13-18)25-32-27(34-33-25)37-15-22(35)31-26-20(14-30)23(16-7-3-1-4-8-16)24(36-26)17-9-5-2-6-10-17/h1-13H,15H2,(H,31,35)(H,32,33,34)
InChIKeyJDMZPYIWQRWEEQ-UHFFFAOYSA-N
XLogP7.31
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.44
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126197840) is N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#Cc1c(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)oc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JDMZPYIWQRWEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2N5O2S/c28-18-11-12-19(21(29)13-18)25-32-27(34-33-25)37-15-22(35)31-26-20(14-30)23(16-7-3-1-4-8-16)24(36-26)17-9-5-2-6-10-17/h1-13H,15H2,(H,31,35)(H,32,33,34).
What are the key properties of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 546.44 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126197840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).