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

C19H15BrN4O2S — CID 1262634

IUPAC2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C19H15BrN4O2S/c1-24-18(16-9-12-5-2-3-8-15(12)26-16)22-23-19(24)27-11-17(25)21-14-7-4-6-13(20)10-14/h2-10H,11H2,1H3,(H,21,25)
InChIKeyBEGKXXXIAVVHRO-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.72
Rot. Bonds5

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

2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide (PubChem CID 1262634) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
PubChem CID1262634
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C19H15BrN4O2S/c1-24-18(16-9-12-5-2-3-8-15(12)26-16)22-23-19(24)27-11-17(25)21-14-7-4-6-13(20)10-14/h2-10H,11H2,1H3,(H,21,25)
InChIKeyBEGKXXXIAVVHRO-UHFFFAOYSA-N
XLogP4.72
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide (CID 1262634) is 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide.
What is the SMILES notation for 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide is Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1.
What is the InChIKey of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
The InChIKey is BEGKXXXIAVVHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-24-18(16-9-12-5-2-3-8-15(12)26-16)22-23-19(24)27-11-17(25)21-14-7-4-6-13(20)10-14/h2-10H,11H2,1H3,(H,21,25).
What are the key properties of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide has a molecular weight of 443.33 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 1262634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).