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

C12H7ClF3N5OS — CID 110401971

IUPAC2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide
SMILESO=C(NCc1nn2c(C(F)(F)F)nnc2s1)c1ccccc1Cl
InChIInChI=1S/C12H7ClF3N5OS/c13-7-4-2-1-3-6(7)9(22)17-5-8-20-21-10(12(14,15)16)18-19-11(21)23-8/h1-4H,5H2,(H,17,22)
InChIKeyUJNPPHREVWAVKF-UHFFFAOYSA-N
MW361.74 g/mol
LogP2.79
Rot. Bonds3

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

2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide (PubChem CID 110401971) has the molecular formula C12H7ClF3N5OS and a molecular weight of 361.74 g/mol. Its IUPAC name is 2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide
PubChem CID110401971
Molecular FormulaC12H7ClF3N5OS
Molecular Weight361.74 g/mol
Exact Mass361.00
IUPAC Name2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide
SMILESO=C(NCc1nn2c(C(F)(F)F)nnc2s1)c1ccccc1Cl
InChIInChI=1S/C12H7ClF3N5OS/c13-7-4-2-1-3-6(7)9(22)17-5-8-20-21-10(12(14,15)16)18-19-11(21)23-8/h1-4H,5H2,(H,17,22)
InChIKeyUJNPPHREVWAVKF-UHFFFAOYSA-N
XLogP2.79
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutanecarboxamide
CID 110401999
N-(2-chlorophenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385075
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385005
N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide
CID 110402002
2-chloro-N-[(1-ethylpyrazol-3-yl)methyl]benzamide
CID 19331013
2-chloro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 90588569
2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide
CID 110401681
1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea
CID 110401897
2-chloro-N-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methyl]benzamide
CID 53163060
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide
CID 110401099
3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385100
4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
CID 110402014

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide (CID 110401971) is 2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide is O=C(NCc1nn2c(C(F)(F)F)nnc2s1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide?
The InChIKey is UJNPPHREVWAVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N5OS/c13-7-4-2-1-3-6(7)9(22)17-5-8-20-21-10(12(14,15)16)18-19-11(21)23-8/h1-4H,5H2,(H,17,22).
What are the key properties of 2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide?
2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide has a molecular weight of 361.74 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide is sourced from PubChem (CID 110401971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).