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

C17H14N6O2S — CID 2823102

IUPAC2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc2nonc2c1
InChIInChI=1S/C17H14N6O2S/c1-23-16(11-7-8-13-14(9-11)22-25-21-13)19-20-17(23)26-10-15(24)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,24)
InChIKeyZDEFILUHVNULQI-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.75
Rot. Bonds5

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

2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2823102) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2823102
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc2nonc2c1
InChIInChI=1S/C17H14N6O2S/c1-23-16(11-7-8-13-14(9-11)22-25-21-13)19-20-17(23)26-10-15(24)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,24)
InChIKeyZDEFILUHVNULQI-UHFFFAOYSA-N
XLogP2.75
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2823102) is 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc2nonc2c1.
What is the InChIKey of 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is ZDEFILUHVNULQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S/c1-23-16(11-7-8-13-14(9-11)22-25-21-13)19-20-17(23)26-10-15(24)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,24).
What are the key properties of 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 366.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2823102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).