N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

C12H7ClF3N5OS — CID 110384949

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCc1nnc2sc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)nn12
InChIInChI=1S/C12H7ClF3N5OS/c1-5-18-19-11-21(5)20-10(23-11)9(22)17-8-3-2-6(13)4-7(8)12(14,15)16/h2-4H,1H3,(H,17,22)
InChIKeyHXYOKDBVVYQHFG-UHFFFAOYSA-N
MW361.74 g/mol
LogP3.42
Rot. Bonds2

About N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110384949) has the molecular formula C12H7ClF3N5OS and a molecular weight of 361.74 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110384949
Molecular FormulaC12H7ClF3N5OS
Molecular Weight361.74 g/mol
Exact Mass361.00
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCc1nnc2sc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)nn12
InChIInChI=1S/C12H7ClF3N5OS/c1-5-18-19-11-21(5)20-10(23-11)9(22)17-8-3-2-6(13)4-7(8)12(14,15)16/h2-4H,1H3,(H,17,22)
InChIKeyHXYOKDBVVYQHFG-UHFFFAOYSA-N
XLogP3.42
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-6-methylpyridazine-3-carboxamide
CID 110705369
N-[4-chloro-2-(trifluoromethyl)phenyl]-4,5-dimethylthiophene-3-carboxamide
CID 17172977
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 836769
N-(2-chlorophenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385075
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110692014
N-(4-chloro-2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384693
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpyridine-3-carboxamide
CID 110863795
4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4040795
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 113229852
5-(tert-butylamino)-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109195266
2-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801601

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110384949) is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is Cc1nnc2sc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)nn12.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is HXYOKDBVVYQHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N5OS/c1-5-18-19-11-21(5)20-10(23-11)9(22)17-8-3-2-6(13)4-7(8)12(14,15)16/h2-4H,1H3,(H,17,22).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 361.74 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110384949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).