4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide

C9H7N5OS — CID 171854998

IUPAC4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide
SMILESO=S1NN=C(c2cn[nH]n2)c2ccccc21
InChIInChI=1S/C9H7N5OS/c15-16-8-4-2-1-3-6(8)9(12-14-16)7-5-10-13-11-7/h1-5,14H,(H,10,11,13)
InChIKeyYXPUDCUYUBUWBV-UHFFFAOYSA-N
MW233.26 g/mol
LogP0.18
Rot. Bonds1

About 4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide

4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide (PubChem CID 171854998) has the molecular formula C9H7N5OS and a molecular weight of 233.26 g/mol. Its IUPAC name is 4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide.

Molecular Properties

Compound Name4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide
PubChem CID171854998
Molecular FormulaC9H7N5OS
Molecular Weight233.26 g/mol
Exact Mass233.04
IUPAC Name4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide
SMILESO=S1NN=C(c2cn[nH]n2)c2ccccc21
InChIInChI=1S/C9H7N5OS/c15-16-8-4-2-1-3-6(8)9(12-14-16)7-5-10-13-11-7/h1-5,14H,(H,10,11,13)
InChIKeyYXPUDCUYUBUWBV-UHFFFAOYSA-N
XLogP0.18
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide 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 4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide?
The IUPAC name of 4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide (CID 171854998) is 4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide.
What is the SMILES notation for 4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide?
The canonical SMILES for 4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide is O=S1NN=C(c2cn[nH]n2)c2ccccc21.
What is the InChIKey of 4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide?
The InChIKey is YXPUDCUYUBUWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5OS/c15-16-8-4-2-1-3-6(8)9(12-14-16)7-5-10-13-11-7/h1-5,14H,(H,10,11,13).
What are the key properties of 4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide?
4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide has a molecular weight of 233.26 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-triazol-4-yl)-2H-1λ4,2,3-benzothiadiazine 1-oxide is sourced from PubChem (CID 171854998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).