N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine

C19H21F3N7S+ — CID 136901612

IUPACN,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine
SMILESCN(C)c1nsc(-c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn2)[nH+]1
InChIInChI=1S/C19H20F3N7S/c1-27(2)18-23-17(30-26-18)15-6-7-16(25-24-15)29-10-8-28(9-11-29)14-5-3-4-13(12-14)19(20,21)22/h3-7,12H,8-11H2,1-2H3/p+1
InChIKeyCYPDGFVVZVUJNE-UHFFFAOYSA-O
MW436.49 g/mol
LogP2.83
Rot. Bonds4

About N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine

N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine (PubChem CID 136901612) has the molecular formula C19H21F3N7S+ and a molecular weight of 436.49 g/mol. Its IUPAC name is N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine
PubChem CID136901612
Molecular FormulaC19H21F3N7S+
Molecular Weight436.49 g/mol
Exact Mass436.15
IUPAC NameN,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine
SMILESCN(C)c1nsc(-c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn2)[nH+]1
InChIInChI=1S/C19H20F3N7S/c1-27(2)18-23-17(30-26-18)15-6-7-16(25-24-15)29-10-8-28(9-11-29)14-5-3-4-13(12-14)19(20,21)22/h3-7,12H,8-11H2,1-2H3/p+1
InChIKeyCYPDGFVVZVUJNE-UHFFFAOYSA-O
XLogP2.83
TPSA62.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-4-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazin-2-yl]aniline
CID 6482859
[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30363003
3-(4-cyclopropylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridazine;hydrochloride
CID 68858617
3-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 5308225
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
4-pyrrolidin-1-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 122282293
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine
CID 171334508
2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 42485311
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
N-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
CID 150897993
5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole
CID 19608314

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine?
The IUPAC name of N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine (CID 136901612) is N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine.
What is the SMILES notation for N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine?
The canonical SMILES for N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine is CN(C)c1nsc(-c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn2)[nH+]1.
What is the InChIKey of N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine?
The InChIKey is CYPDGFVVZVUJNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20F3N7S/c1-27(2)18-23-17(30-26-18)15-6-7-16(25-24-15)29-10-8-28(9-11-29)14-5-3-4-13(12-14)19(20,21)22/h3-7,12H,8-11H2,1-2H3/p+1.
What are the key properties of N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine?
N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine has a molecular weight of 436.49 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-1,2,4-thiadiazol-4-ium-3-amine is sourced from PubChem (CID 136901612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).