4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline

C14H17N5OS — CID 114355179

IUPAC4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline
SMILESCOCc1nnc2sc(CC(C)c3ccc(N)cc3)nn12
InChIInChI=1S/C14H17N5OS/c1-9(10-3-5-11(15)6-4-10)7-13-18-19-12(8-20-2)16-17-14(19)21-13/h3-6,9H,7-8,15H2,1-2H3
InChIKeyRPDLFLZUHMZOOF-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.26
Rot. Bonds5

About 4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline

4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline (PubChem CID 114355179) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline.

Molecular Properties

Compound Name4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline
PubChem CID114355179
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline
SMILESCOCc1nnc2sc(CC(C)c3ccc(N)cc3)nn12
InChIInChI=1S/C14H17N5OS/c1-9(10-3-5-11(15)6-4-10)7-13-18-19-12(8-20-2)16-17-14(19)21-13/h3-6,9H,7-8,15H2,1-2H3
InChIKeyRPDLFLZUHMZOOF-UHFFFAOYSA-N
XLogP2.26
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline 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-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline?
The IUPAC name of 4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline (CID 114355179) is 4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline.
What is the SMILES notation for 4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline?
The canonical SMILES for 4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline is COCc1nnc2sc(CC(C)c3ccc(N)cc3)nn12.
What is the InChIKey of 4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline?
The InChIKey is RPDLFLZUHMZOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-9(10-3-5-11(15)6-4-10)7-13-18-19-12(8-20-2)16-17-14(19)21-13/h3-6,9H,7-8,15H2,1-2H3.
What are the key properties of 4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline?
4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline has a molecular weight of 303.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline is sourced from PubChem (CID 114355179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).