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

C14H15N5OS — CID 114355000

IUPAC4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
SMILESNc1ccc(Cc2nn3c(C4CCOC4)nnc3s2)cc1
InChIInChI=1S/C14H15N5OS/c15-11-3-1-9(2-4-11)7-12-18-19-13(10-5-6-20-8-10)16-17-14(19)21-12/h1-4,10H,5-8,15H2
InChIKeyFALKJEMINNWQAE-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.86
Rot. Bonds3

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

4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline (PubChem CID 114355000) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
PubChem CID114355000
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
SMILESNc1ccc(Cc2nn3c(C4CCOC4)nnc3s2)cc1
InChIInChI=1S/C14H15N5OS/c15-11-3-1-9(2-4-11)7-12-18-19-13(10-5-6-20-8-10)16-17-14(19)21-12/h1-4,10H,5-8,15H2
InChIKeyFALKJEMINNWQAE-UHFFFAOYSA-N
XLogP1.86
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline 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

1-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-amine
CID 114354921
1-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutan-1-amine
CID 114355115
1-amino-2-methyl-3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-ol
CID 114355113
3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid
CID 114352633
3-(oxolan-3-yl)-6-(2-piperidin-2-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114354951
[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol
CID 114356341
4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
CID 114355260
[1-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropyl]methanamine
CID 114355051
5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,2,4-triazol-3-amine
CID 114354942
5-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-pyrazol-3-amine
CID 114354956
2-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentan-2-amine
CID 114355066
[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-thiophen-2-ylmethanamine
CID 114354995

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
The IUPAC name of 4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline (CID 114355000) is 4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
The canonical SMILES for 4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline is Nc1ccc(Cc2nn3c(C4CCOC4)nnc3s2)cc1.
What is the InChIKey of 4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
The InChIKey is FALKJEMINNWQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c15-11-3-1-9(2-4-11)7-12-18-19-13(10-5-6-20-8-10)16-17-14(19)21-12/h1-4,10H,5-8,15H2.
What are the key properties of 4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline has a molecular weight of 301.38 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline is sourced from PubChem (CID 114355000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).