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

C21H19ClN4O2S — CID 4240449

IUPAC2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C)c1ccccc1
InChIInChI=1S/C21H19ClN4O2S/c1-13(14-6-4-3-5-7-14)23-19(27)12-29-21-25-24-20(26(21)2)18-11-15-10-16(22)8-9-17(15)28-18/h3-11,13H,12H2,1-2H3,(H,23,27)
InChIKeyKILNTQSITAOYKX-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.85
Rot. Bonds6

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

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 4240449) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID4240449
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C)c1ccccc1
InChIInChI=1S/C21H19ClN4O2S/c1-13(14-6-4-3-5-7-14)23-19(27)12-29-21-25-24-20(26(21)2)18-11-15-10-16(22)8-9-17(15)28-18/h3-11,13H,12H2,1-2H3,(H,23,27)
InChIKeyKILNTQSITAOYKX-UHFFFAOYSA-N
XLogP4.85
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (CID 4240449) is 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C)c1ccccc1.
What is the InChIKey of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is KILNTQSITAOYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-13(14-6-4-3-5-7-14)23-19(27)12-29-21-25-24-20(26(21)2)18-11-15-10-16(22)8-9-17(15)28-18/h3-11,13H,12H2,1-2H3,(H,23,27).
What are the key properties of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 426.93 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 4240449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).