2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid

C22H16ClF3N8O3S — CID 162248037

IUPAC2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCn1nncc1C(=O)Cc1cccc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15ClN8OS.C2HF3O2/c1-29-16(10-23-28-29)17(30)8-11-3-2-4-12(7-11)19-25-20(31-27-19)24-15-6-5-14-13(18(15)21)9-22-26-14;3-2(4,5)1(6)7/h2-7,9-10H,8H2,1H3,(H,22,26)(H,24,25,27);(H,6,7)
InChIKeyZVUSEXDLISHMQS-UHFFFAOYSA-N
MW564.94 g/mol
LogP4.67
Rot. Bonds6

About 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid

2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 162248037) has the molecular formula C22H16ClF3N8O3S and a molecular weight of 564.94 g/mol. Its IUPAC name is 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID162248037
Molecular FormulaC22H16ClF3N8O3S
Molecular Weight564.94 g/mol
Exact Mass564.07
IUPAC Name2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCn1nncc1C(=O)Cc1cccc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15ClN8OS.C2HF3O2/c1-29-16(10-23-28-29)17(30)8-11-3-2-4-12(7-11)19-25-20(31-27-19)24-15-6-5-14-13(18(15)21)9-22-26-14;3-2(4,5)1(6)7/h2-7,9-10H,8H2,1H3,(H,22,26)(H,24,25,27);(H,6,7)
InChIKeyZVUSEXDLISHMQS-UHFFFAOYSA-N
XLogP4.67
TPSA151.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.94
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid
CID 157412780
N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid
CID 162330799
methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate
CID 134284996
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-fluoro-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 159374831
2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid
CID 162336457
[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 139481865
3-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxo-3-pyridinyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid
CID 162334005
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid
CID 139481585
N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 162318020
N-(4-chloro-1H-indazol-5-yl)-3-[3-(3-methyl-2H-imidazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine
CID 139465287
2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 139481726
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-N,1-dimethyl-2-oxopyridine-3-carboxamide
CID 139481550

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid (CID 162248037) is 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid is Cn1nncc1C(=O)Cc1cccc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZVUSEXDLISHMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN8OS.C2HF3O2/c1-29-16(10-23-28-29)17(30)8-11-3-2-4-12(7-11)19-25-20(31-27-19)24-15-6-5-14-13(18(15)21)9-22-26-14;3-2(4,5)1(6)7/h2-7,9-10H,8H2,1H3,(H,22,26)(H,24,25,27);(H,6,7).
What are the key properties of 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 564.94 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162248037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).