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

C23H22N4O2S — CID 646170

IUPAC2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C(C)c1ccccc1
InChIInChI=1S/C23H22N4O2S/c1-16(18-9-5-3-6-10-18)27-22(20-13-14-29-17(20)2)25-26-23(27)30-15-21(28)24-19-11-7-4-8-12-19/h3-14,16H,15H2,1-2H3,(H,24,28)
InChIKeyTWXBBNZGNDAXBJ-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.19
Rot. Bonds7

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

2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 646170) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID646170
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C(C)c1ccccc1
InChIInChI=1S/C23H22N4O2S/c1-16(18-9-5-3-6-10-18)27-22(20-13-14-29-17(20)2)25-26-23(27)30-15-21(28)24-19-11-7-4-8-12-19/h3-14,16H,15H2,1-2H3,(H,24,28)
InChIKeyTWXBBNZGNDAXBJ-UHFFFAOYSA-N
XLogP5.19
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.19
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-phenylacetamide?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 646170) is 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)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-phenylacetamide?
The InChIKey is TWXBBNZGNDAXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-16(18-9-5-3-6-10-18)27-22(20-13-14-29-17(20)2)25-26-23(27)30-15-21(28)24-19-11-7-4-8-12-19/h3-14,16H,15H2,1-2H3,(H,24,28).
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 418.52 g/mol, XLogP of 5.19, 7 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-phenylacetamide is sourced from PubChem (CID 646170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).