4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide

C13H12FN5OS — CID 110400882

IUPAC4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
SMILESCc1nnc2sc(CCNC(=O)c3ccc(F)cc3)nn12
InChIInChI=1S/C13H12FN5OS/c1-8-16-17-13-19(8)18-11(21-13)6-7-15-12(20)9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,20)
InChIKeyYMHGLJAIDVROJX-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.61
Rot. Bonds4

About 4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide

4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide (PubChem CID 110400882) has the molecular formula C13H12FN5OS and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
PubChem CID110400882
Molecular FormulaC13H12FN5OS
Molecular Weight305.34 g/mol
Exact Mass305.07
IUPAC Name4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
SMILESCc1nnc2sc(CCNC(=O)c3ccc(F)cc3)nn12
InChIInChI=1S/C13H12FN5OS/c1-8-16-17-13-19(8)18-11(21-13)6-7-15-12(20)9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,20)
InChIKeyYMHGLJAIDVROJX-UHFFFAOYSA-N
XLogP1.61
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide
CID 110401046
3-chloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110400922
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide
CID 110400933
3-methoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110400889
1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide
CID 110400999
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]pyridine-2-carboxamide
CID 110665201
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide
CID 110401099
3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]butanamide
CID 110400868
N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3,4-difluorobenzamide
CID 110401260
N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]pyridine-4-carboxamide
CID 110401255
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]adamantane-1-carboxamide
CID 110400946
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110400963

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide (CID 110400882) is 4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide is Cc1nnc2sc(CCNC(=O)c3ccc(F)cc3)nn12.
What is the InChIKey of 4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide?
The InChIKey is YMHGLJAIDVROJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5OS/c1-8-16-17-13-19(8)18-11(21-13)6-7-15-12(20)9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,20).
What are the key properties of 4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide?
4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide has a molecular weight of 305.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide is sourced from PubChem (CID 110400882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).