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

C20H17N5O3S — CID 18774456

IUPAC2-[[2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C20H17N5O3S/c1-25-19(16-10-12-6-2-5-9-15(12)28-16)23-24-20(25)29-11-17(26)22-14-8-4-3-7-13(14)18(21)27/h2-10H,11H2,1H3,(H2,21,27)(H,22,26)
InChIKeyBXYQRIRJVQWWTI-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.06
Rot. Bonds6

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

2-[[2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 18774456) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[[2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID18774456
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name2-[[2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C20H17N5O3S/c1-25-19(16-10-12-6-2-5-9-15(12)28-16)23-24-20(25)29-11-17(26)22-14-8-4-3-7-13(14)18(21)27/h2-10H,11H2,1H3,(H2,21,27)(H,22,26)
InChIKeyBXYQRIRJVQWWTI-UHFFFAOYSA-N
XLogP3.06
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.06
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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 2-[[2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 18774456) is 2-[[2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is Cn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1cc2ccccc2o1.
What is the InChIKey of 2-[[2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is BXYQRIRJVQWWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-25-19(16-10-12-6-2-5-9-15(12)28-16)23-24-20(25)29-11-17(26)22-14-8-4-3-7-13(14)18(21)27/h2-10H,11H2,1H3,(H2,21,27)(H,22,26).
What are the key properties of 2-[[2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
2-[[2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 407.46 g/mol, XLogP of 3.06, 6 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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 18774456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).