2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

C9H10N4OS — CID 64976375

IUPAC2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESOC1CCCc2sc(-c3ncn[nH]3)nc21
InChIInChI=1S/C9H10N4OS/c14-5-2-1-3-6-7(5)12-9(15-6)8-10-4-11-13-8/h4-5,14H,1-3H2,(H,10,11,13)
InChIKeyXVVYQVSRRWAEQL-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.30
Rot. Bonds1

About 2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 64976375) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID64976375
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESOC1CCCc2sc(-c3ncn[nH]3)nc21
InChIInChI=1S/C9H10N4OS/c14-5-2-1-3-6-7(5)12-9(15-6)8-10-4-11-13-8/h4-5,14H,1-3H2,(H,10,11,13)
InChIKeyXVVYQVSRRWAEQL-UHFFFAOYSA-N
XLogP1.30
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol 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-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 64976375) is 2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is OC1CCCc2sc(-c3ncn[nH]3)nc21.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is XVVYQVSRRWAEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c14-5-2-1-3-6-7(5)12-9(15-6)8-10-4-11-13-8/h4-5,14H,1-3H2,(H,10,11,13).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 222.27 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 64976375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).