N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid

C18H13ClF3N5O4S2 — CID 157412780

IUPACN-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1cccc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H12ClN5O2S2.C2HF3O2/c1-26(23,24)10-4-2-3-9(7-10)15-20-16(25-22-15)19-13-6-5-12-11(14(13)17)8-18-21-12;3-2(4,5)1(6)7/h2-8H,1H3,(H,18,21)(H,19,20,22);(H,6,7)
InChIKeyUDJSAIUKKCJFOQ-UHFFFAOYSA-N
MW519.91 g/mol
LogP4.52
Rot. Bonds4

About N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid

N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 157412780) has the molecular formula C18H13ClF3N5O4S2 and a molecular weight of 519.91 g/mol. Its IUPAC name is N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID157412780
Molecular FormulaC18H13ClF3N5O4S2
Molecular Weight519.91 g/mol
Exact Mass519.00
IUPAC NameN-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1cccc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H12ClN5O2S2.C2HF3O2/c1-26(23,24)10-4-2-3-9(7-10)15-20-16(25-22-15)19-13-6-5-12-11(14(13)17)8-18-21-12;3-2(4,5)1(6)7/h2-8H,1H3,(H,18,21)(H,19,20,22);(H,6,7)
InChIKeyUDJSAIUKKCJFOQ-UHFFFAOYSA-N
XLogP4.52
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.91
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid (CID 157412780) is N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1cccc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UDJSAIUKKCJFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2S2.C2HF3O2/c1-26(23,24)10-4-2-3-9(7-10)15-20-16(25-22-15)19-13-6-5-12-11(14(13)17)8-18-21-12;3-2(4,5)1(6)7/h2-8H,1H3,(H,18,21)(H,19,20,22);(H,6,7).
What are the key properties of N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid?
N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 519.91 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157412780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).