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

C25H26N4O2S — CID 644930

IUPAC2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1C(C)c1ccccc1
InChIInChI=1S/C25H26N4O2S/c1-18(21-11-7-4-8-12-21)29-24(22-14-16-31-19(22)2)27-28-25(29)32-17-23(30)26-15-13-20-9-5-3-6-10-20/h3-12,14,16,18H,13,15,17H2,1-2H3,(H,26,30)
InChIKeySBWGPQXTQPEJJW-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.91
Rot. Bonds9

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

2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 644930) 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-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID644930
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1C(C)c1ccccc1
InChIInChI=1S/C25H26N4O2S/c1-18(21-11-7-4-8-12-21)29-24(22-14-16-31-19(22)2)27-28-25(29)32-17-23(30)26-15-13-20-9-5-3-6-10-20/h3-12,14,16,18H,13,15,17H2,1-2H3,(H,26,30)
InChIKeySBWGPQXTQPEJJW-UHFFFAOYSA-N
XLogP4.91
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 644930) is 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1C(C)c1ccccc1.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is SBWGPQXTQPEJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-18(21-11-7-4-8-12-21)29-24(22-14-16-31-19(22)2)27-28-25(29)32-17-23(30)26-15-13-20-9-5-3-6-10-20/h3-12,14,16,18H,13,15,17H2,1-2H3,(H,26,30).
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 446.58 g/mol, XLogP of 4.91, 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-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 644930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).