2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C25H19N5O3S — CID 17186558

IUPAC2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1
InChIInChI=1S/C25H19N5O3S/c26-23(32)18-11-5-6-12-19(18)27-22(31)15-34-25-29-28-24(30(25)17-9-2-1-3-10-17)21-14-16-8-4-7-13-20(16)33-21/h1-14H,15H2,(H2,26,32)(H,27,31)
InChIKeyAKFMUFNWJDIHEQ-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.51
Rot. Bonds7

About 2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 17186558) has the molecular formula C25H19N5O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID17186558
Molecular FormulaC25H19N5O3S
Molecular Weight469.53 g/mol
Exact Mass469.12
IUPAC Name2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1
InChIInChI=1S/C25H19N5O3S/c26-23(32)18-11-5-6-12-19(18)27-22(31)15-34-25-29-28-24(30(25)17-9-2-1-3-10-17)21-14-16-8-4-7-13-20(16)33-21/h1-14H,15H2,(H2,26,32)(H,27,31)
InChIKeyAKFMUFNWJDIHEQ-UHFFFAOYSA-N
XLogP4.51
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 17186558) is 2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1.
What is the InChIKey of 2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is AKFMUFNWJDIHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3S/c26-23(32)18-11-5-6-12-19(18)27-22(31)15-34-25-29-28-24(30(25)17-9-2-1-3-10-17)21-14-16-8-4-7-13-20(16)33-21/h1-14H,15H2,(H2,26,32)(H,27,31).
What are the key properties of 2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 469.53 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 17186558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).