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

C12H10FN5OS — CID 110401046

IUPAC4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide
SMILESCc1nnc2sc(CNC(=O)c3ccc(F)cc3)nn12
InChIInChI=1S/C12H10FN5OS/c1-7-15-16-12-18(7)17-10(20-12)6-14-11(19)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,19)
InChIKeyRRUBKVIAXAKYOR-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.56
Rot. Bonds3

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

4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide (PubChem CID 110401046) has the molecular formula C12H10FN5OS and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide
PubChem CID110401046
Molecular FormulaC12H10FN5OS
Molecular Weight291.31 g/mol
Exact Mass291.06
IUPAC Name4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide
SMILESCc1nnc2sc(CNC(=O)c3ccc(F)cc3)nn12
InChIInChI=1S/C12H10FN5OS/c1-7-15-16-12-18(7)17-10(20-12)6-14-11(19)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,19)
InChIKeyRRUBKVIAXAKYOR-UHFFFAOYSA-N
XLogP1.56
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110400882
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide
CID 110401099
methyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
CID 110401102
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide
CID 110401028
phenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
CID 110401105
3,6-dichloro-2-methoxy-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide
CID 110401107
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide
CID 50810865
4-bromo-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247064
N-(4-fluorophenyl)-5-[[(4-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099798
5-[[(4-fluorobenzoyl)amino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099830
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide
CID 110401364
1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide
CID 110400999

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide?
The IUPAC name of 4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide (CID 110401046) is 4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide is Cc1nnc2sc(CNC(=O)c3ccc(F)cc3)nn12.
What is the InChIKey of 4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide?
The InChIKey is RRUBKVIAXAKYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5OS/c1-7-15-16-12-18(7)17-10(20-12)6-14-11(19)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,19).
What are the key properties of 4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide?
4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide has a molecular weight of 291.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide is sourced from PubChem (CID 110401046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).