6-cyclopentyl-1,2,3-benzotriazine-4-thiolate

C12H12N3S- — CID 145124972

IUPAC6-cyclopentyl-1,2,3-benzotriazine-4-thiolate
SMILES[S-]c1nnnc2ccc(C3CCCC3)cc12
InChIInChI=1S/C12H13N3S/c16-12-10-7-9(8-3-1-2-4-8)5-6-11(10)13-15-14-12/h5-8H,1-4H2,(H,13,14,16)/p-1
InChIKeyHZWAPJZMLGMHGK-UHFFFAOYSA-M
MW230.32 g/mol
LogP2.59
Rot. Bonds1

About 6-cyclopentyl-1,2,3-benzotriazine-4-thiolate

6-cyclopentyl-1,2,3-benzotriazine-4-thiolate (PubChem CID 145124972) has the molecular formula C12H12N3S- and a molecular weight of 230.32 g/mol. Its IUPAC name is 6-cyclopentyl-1,2,3-benzotriazine-4-thiolate.

Molecular Properties

Compound Name6-cyclopentyl-1,2,3-benzotriazine-4-thiolate
PubChem CID145124972
Molecular FormulaC12H12N3S-
Molecular Weight230.32 g/mol
Exact Mass230.08
IUPAC Name6-cyclopentyl-1,2,3-benzotriazine-4-thiolate
SMILES[S-]c1nnnc2ccc(C3CCCC3)cc12
InChIInChI=1S/C12H13N3S/c16-12-10-7-9(8-3-1-2-4-8)5-6-11(10)13-15-14-12/h5-8H,1-4H2,(H,13,14,16)/p-1
InChIKeyHZWAPJZMLGMHGK-UHFFFAOYSA-M
XLogP2.59
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 6-cyclopentyl-1,2,3-benzotriazine-4-thiolate 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 6-cyclopentyl-1,2,3-benzotriazine-4-thiolate?
The IUPAC name of 6-cyclopentyl-1,2,3-benzotriazine-4-thiolate (CID 145124972) is 6-cyclopentyl-1,2,3-benzotriazine-4-thiolate.
What is the SMILES notation for 6-cyclopentyl-1,2,3-benzotriazine-4-thiolate?
The canonical SMILES for 6-cyclopentyl-1,2,3-benzotriazine-4-thiolate is [S-]c1nnnc2ccc(C3CCCC3)cc12.
What is the InChIKey of 6-cyclopentyl-1,2,3-benzotriazine-4-thiolate?
The InChIKey is HZWAPJZMLGMHGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3S/c16-12-10-7-9(8-3-1-2-4-8)5-6-11(10)13-15-14-12/h5-8H,1-4H2,(H,13,14,16)/p-1.
What are the key properties of 6-cyclopentyl-1,2,3-benzotriazine-4-thiolate?
6-cyclopentyl-1,2,3-benzotriazine-4-thiolate has a molecular weight of 230.32 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-1,2,3-benzotriazine-4-thiolate is sourced from PubChem (CID 145124972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).