2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide

C17H14N6OS — CID 155522188

IUPAC2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide
SMILESNc1cccc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)c1
InChIInChI=1S/C17H14N6OS/c18-12-5-3-4-11(8-12)14-9-23(22-21-14)10-16(24)20-17-19-13-6-1-2-7-15(13)25-17/h1-9H,10,18H2,(H,19,20,24)
InChIKeyNWPDLJFTYHOJPI-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.78
Rot. Bonds4

About 2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide

2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide (PubChem CID 155522188) has the molecular formula C17H14N6OS and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide
PubChem CID155522188
Molecular FormulaC17H14N6OS
Molecular Weight350.41 g/mol
Exact Mass350.09
IUPAC Name2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide
SMILESNc1cccc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)c1
InChIInChI=1S/C17H14N6OS/c18-12-5-3-4-11(8-12)14-9-23(22-21-14)10-16(24)20-17-19-13-6-1-2-7-15(13)25-17/h1-9H,10,18H2,(H,19,20,24)
InChIKeyNWPDLJFTYHOJPI-UHFFFAOYSA-N
XLogP2.78
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide 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-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide (CID 155522188) is 2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide is Nc1cccc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)c1.
What is the InChIKey of 2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide?
The InChIKey is NWPDLJFTYHOJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6OS/c18-12-5-3-4-11(8-12)14-9-23(22-21-14)10-16(24)20-17-19-13-6-1-2-7-15(13)25-17/h1-9H,10,18H2,(H,19,20,24).
What are the key properties of 2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide?
2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide has a molecular weight of 350.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminophenyl)triazol-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 155522188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).