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

C25H26N4O2S — CID 25394261

IUPAC2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide
SMILESCC[C@@H](CNC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N4O2S/c1-3-19(20-10-6-4-7-11-20)16-26-23(30)17-32-25-28-27-24(22-14-15-31-18(22)2)29(25)21-12-8-5-9-13-21/h4-15,19H,3,16-17H2,1-2H3,(H,26,30)/t19-/m0/s1
InChIKeyLRKBRQJMIYQNSR-IBGZPJMESA-N
MW446.58 g/mol
LogP5.24
Rot. Bonds9

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

2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide (PubChem CID 25394261) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide
PubChem CID25394261
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide
SMILESCC[C@@H](CNC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N4O2S/c1-3-19(20-10-6-4-7-11-20)16-26-23(30)17-32-25-28-27-24(22-14-15-31-18(22)2)29(25)21-12-8-5-9-13-21/h4-15,19H,3,16-17H2,1-2H3,(H,26,30)/t19-/m0/s1
InChIKeyLRKBRQJMIYQNSR-IBGZPJMESA-N
XLogP5.24
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-ethylphenyl)-2-[[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 34705843
N-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571398
N,N-bis[(2R)-butan-2-yl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9069345
N-(3,4-dimethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40567794
N-(4-cyanophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40567822
N-(3-cyanothiophen-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4781292
3-(2-methylfuran-3-yl)-5-(2-methylsulfonylethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 51142941
methyl 3-[[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 37104452
2-[[4-(4-fluorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 650509
N-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674939
N-cyclopropyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 43031810
N-[2-(dimethylamino)-2-phenylethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784131

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide (CID 25394261) is 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide is CC[C@@H](CNC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide?
The InChIKey is LRKBRQJMIYQNSR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-3-19(20-10-6-4-7-11-20)16-26-23(30)17-32-25-28-27-24(22-14-15-31-18(22)2)29(25)21-12-8-5-9-13-21/h4-15,19H,3,16-17H2,1-2H3,(H,26,30)/t19-/m0/s1.
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide?
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide has a molecular weight of 446.58 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide is sourced from PubChem (CID 25394261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).