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

C13H12FN5OS — CID 107795265

IUPAC3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESNc1ccc(-c2nn3c(C4CCCO4)nnc3s2)c(F)c1
InChIInChI=1S/C13H12FN5OS/c14-9-6-7(15)3-4-8(9)12-18-19-11(10-2-1-5-20-10)16-17-13(19)21-12/h3-4,6,10H,1-2,5,15H2
InChIKeyJWBFEPGGZGRUKN-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.43
Rot. Bonds2

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

3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 107795265) has the molecular formula C13H12FN5OS and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID107795265
Molecular FormulaC13H12FN5OS
Molecular Weight305.34 g/mol
Exact Mass305.07
IUPAC Name3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESNc1ccc(-c2nn3c(C4CCCO4)nnc3s2)c(F)c1
InChIInChI=1S/C13H12FN5OS/c14-9-6-7(15)3-4-8(9)12-18-19-11(10-2-1-5-20-10)16-17-13(19)21-12/h3-4,6,10H,1-2,5,15H2
InChIKeyJWBFEPGGZGRUKN-UHFFFAOYSA-N
XLogP2.43
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 107795265) is 3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is Nc1ccc(-c2nn3c(C4CCCO4)nnc3s2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is JWBFEPGGZGRUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5OS/c14-9-6-7(15)3-4-8(9)12-18-19-11(10-2-1-5-20-10)16-17-13(19)21-12/h3-4,6,10H,1-2,5,15H2.
What are the key properties of 3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 305.34 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 107795265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).