7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine

C18H17N5OS — CID 90879186

IUPAC7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
SMILESc1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(-n2ccnn2)c1
InChIInChI=1S/C18H17N5OS/c1-3-13(23-10-8-19-21-23)11-14(4-1)24-15-6-7-16-17(12-15)25-20-18-5-2-9-22(16)18/h1,3-4,6-8,10-12,18,20H,2,5,9H2
InChIKeyPXOKPZHZYBEFOV-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.60
Rot. Bonds3

About 7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine

7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine (PubChem CID 90879186) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine.

Molecular Properties

Compound Name7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
PubChem CID90879186
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
SMILESc1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(-n2ccnn2)c1
InChIInChI=1S/C18H17N5OS/c1-3-13(23-10-8-19-21-23)11-14(4-1)24-15-6-7-16-17(12-15)25-20-18-5-2-9-22(16)18/h1,3-4,6-8,10-12,18,20H,2,5,9H2
InChIKeyPXOKPZHZYBEFOV-UHFFFAOYSA-N
XLogP3.60
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine with MolForge

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

Launch Full Analysis

Related Compounds

7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90758849
7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90986135
4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine
CID 91614575
7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 91507960
2-[3-(triazol-1-yl)phenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 167774625
7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine
CID 123731738
5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine
CID 133459519
1-(2-methylpropyl)-3-[3-(triazol-1-yl)phenoxy]pyrazin-2-one
CID 133459466
3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile
CID 133459509
3-[3-(triazol-1-yl)phenoxy]propanoic acid
CID 82513165
1-[[3-(triazol-1-yl)phenyl]methyl]piperazine
CID 117360477
7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride
CID 69197873

Frequently Asked Questions

What is the IUPAC name of 7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The IUPAC name of 7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine (CID 90879186) is 7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine.
What is the SMILES notation for 7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The canonical SMILES for 7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine is c1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(-n2ccnn2)c1.
What is the InChIKey of 7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The InChIKey is PXOKPZHZYBEFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-3-13(23-10-8-19-21-23)11-14(4-1)24-15-6-7-16-17(12-15)25-20-18-5-2-9-22(16)18/h1,3-4,6-8,10-12,18,20H,2,5,9H2.
What are the key properties of 7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine has a molecular weight of 351.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine is sourced from PubChem (CID 90879186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).