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

C11H10FN5OS — CID 114355224

IUPAC4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCOCc1nnc2sc(-c3cc(N)ccc3F)nn12
InChIInChI=1S/C11H10FN5OS/c1-18-5-9-14-15-11-17(9)16-10(19-11)7-4-6(13)2-3-8(7)12/h2-4H,5,13H2,1H3
InChIKeyUJLLALJYXUGCOR-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.72
Rot. Bonds3

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

4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 114355224) has the molecular formula C11H10FN5OS and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID114355224
Molecular FormulaC11H10FN5OS
Molecular Weight279.30 g/mol
Exact Mass279.06
IUPAC Name4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCOCc1nnc2sc(-c3cc(N)ccc3F)nn12
InChIInChI=1S/C11H10FN5OS/c1-18-5-9-14-15-11-17(9)16-10(19-11)7-4-6(13)2-3-8(7)12/h2-4H,5,13H2,1H3
InChIKeyUJLLALJYXUGCOR-UHFFFAOYSA-N
XLogP1.72
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048271
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline
CID 114355741
4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136885942
2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 107813646
3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136789824
4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol
CID 136885686
4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
CID 114355260
2-[3-(2-methoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048226
3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 17219458
4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid
CID 114352655
4-[1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-2-yl]aniline
CID 114355179
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 114355224) is 4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is COCc1nnc2sc(-c3cc(N)ccc3F)nn12.
What is the InChIKey of 4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is UJLLALJYXUGCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5OS/c1-18-5-9-14-15-11-17(9)16-10(19-11)7-4-6(13)2-3-8(7)12/h2-4H,5,13H2,1H3.
What are the key properties of 4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 279.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 114355224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).