S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine

C14H19ClN6OS — CID 163274678

IUPACS-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine
SMILESCOc1cc(Cl)n2ncnc(N3CC4(CC(N(C)SN)C4)C3)c12
InChIInChI=1S/C14H19ClN6OS/c1-19(23-16)9-4-14(5-9)6-20(7-14)13-12-10(22-2)3-11(15)21(12)18-8-17-13/h3,8-9H,4-7,16H2,1-2H3
InChIKeyQCJSASFKRUBAQQ-UHFFFAOYSA-N
MW354.87 g/mol
LogP1.81
Rot. Bonds4

About S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine

S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine (PubChem CID 163274678) has the molecular formula C14H19ClN6OS and a molecular weight of 354.87 g/mol. Its IUPAC name is S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine.

Molecular Properties

Compound NameS-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine
PubChem CID163274678
Molecular FormulaC14H19ClN6OS
Molecular Weight354.87 g/mol
Exact Mass354.10
IUPAC NameS-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine
SMILESCOc1cc(Cl)n2ncnc(N3CC4(CC(N(C)SN)C4)C3)c12
InChIInChI=1S/C14H19ClN6OS/c1-19(23-16)9-4-14(5-9)6-20(7-14)13-12-10(22-2)3-11(15)21(12)18-8-17-13/h3,8-9H,4-7,16H2,1-2H3
InChIKeyQCJSASFKRUBAQQ-UHFFFAOYSA-N
XLogP1.81
TPSA71.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine 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 S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine?
The IUPAC name of S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine (CID 163274678) is S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine.
What is the SMILES notation for S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine?
The canonical SMILES for S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine is COc1cc(Cl)n2ncnc(N3CC4(CC(N(C)SN)C4)C3)c12.
What is the InChIKey of S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine?
The InChIKey is QCJSASFKRUBAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6OS/c1-19(23-16)9-4-14(5-9)6-20(7-14)13-12-10(22-2)3-11(15)21(12)18-8-17-13/h3,8-9H,4-7,16H2,1-2H3.
What are the key properties of S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine?
S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine has a molecular weight of 354.87 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(7-chloro-5-methoxypyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine is sourced from PubChem (CID 163274678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).