6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride

C19H22Cl2F3N5S — CID 70395740

IUPAC6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl.S=c1[nH]nc2ccc(Cl)cn12
InChIInChI=1S/C13H17F3N2.C6H4ClN3S.ClH/c1-2-17-6-8-18(9-7-17)12-5-3-4-11(10-12)13(14,15)16;7-4-1-2-5-8-9-6(11)10(5)3-4;/h3-5,10H,2,6-9H2,1H3;1-3H,(H,9,11);1H
InChIKeyKWFITLGJCKHSHP-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.31
Rot. Bonds2

About 6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride

6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride (PubChem CID 70395740) has the molecular formula C19H22Cl2F3N5S and a molecular weight of 480.39 g/mol. Its IUPAC name is 6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
PubChem CID70395740
Molecular FormulaC19H22Cl2F3N5S
Molecular Weight480.39 g/mol
Exact Mass479.09
IUPAC Name6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl.S=c1[nH]nc2ccc(Cl)cn12
InChIInChI=1S/C13H17F3N2.C6H4ClN3S.ClH/c1-2-17-6-8-18(9-7-17)12-5-3-4-11(10-12)13(14,15)16;7-4-1-2-5-8-9-6(11)10(5)3-4;/h3-5,10H,2,6-9H2,1H3;1-3H,(H,9,11);1H
InChIKeyKWFITLGJCKHSHP-UHFFFAOYSA-N
XLogP5.31
TPSA39.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
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5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
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CID 45217580
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CID 22199130

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The IUPAC name of 6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride (CID 70395740) is 6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride is CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl.S=c1[nH]nc2ccc(Cl)cn12.
What is the InChIKey of 6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The InChIKey is KWFITLGJCKHSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2.C6H4ClN3S.ClH/c1-2-17-6-8-18(9-7-17)12-5-3-4-11(10-12)13(14,15)16;7-4-1-2-5-8-9-6(11)10(5)3-4;/h3-5,10H,2,6-9H2,1H3;1-3H,(H,9,11);1H.
What are the key properties of 6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride has a molecular weight of 480.39 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;1-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 70395740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).