2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline

C17H10ClF3N4S — CID 112797766

IUPAC2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline
SMILESFC(F)(F)c1cc(Cl)c2nnc(SCc3ccc4ccccc4n3)n2c1
InChIInChI=1S/C17H10ClF3N4S/c18-13-7-11(17(19,20)21)8-25-15(13)23-24-16(25)26-9-12-6-5-10-3-1-2-4-14(10)22-12/h1-8H,9H2
InChIKeyHVXHXQZKKUSHSN-UHFFFAOYSA-N
MW394.81 g/mol
LogP5.24
Rot. Bonds3

About 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline

2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline (PubChem CID 112797766) has the molecular formula C17H10ClF3N4S and a molecular weight of 394.81 g/mol. Its IUPAC name is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline
PubChem CID112797766
Molecular FormulaC17H10ClF3N4S
Molecular Weight394.81 g/mol
Exact Mass394.03
IUPAC Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline
SMILESFC(F)(F)c1cc(Cl)c2nnc(SCc3ccc4ccccc4n3)n2c1
InChIInChI=1S/C17H10ClF3N4S/c18-13-7-11(17(19,20)21)8-25-15(13)23-24-16(25)26-9-12-6-5-10-3-1-2-4-14(10)22-12/h1-8H,9H2
InChIKeyHVXHXQZKKUSHSN-UHFFFAOYSA-N
XLogP5.24
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.81
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline with MolForge

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Related Compounds

8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 16625224
8-chloro-3-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 7870695
8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 7870694
8-chloro-3-[(4-methylsulfanylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 18272926
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanone
CID 18283011
(1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 95156525
8-chloro-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 60585923
8-chloro-3-prop-2-enylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 78766306
8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 60558956
4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 52890871
N-benzyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 5033480
N-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]benzamide
CID 16570286

Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline?
The IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline (CID 112797766) is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline is FC(F)(F)c1cc(Cl)c2nnc(SCc3ccc4ccccc4n3)n2c1.
What is the InChIKey of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline?
The InChIKey is HVXHXQZKKUSHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N4S/c18-13-7-11(17(19,20)21)8-25-15(13)23-24-16(25)26-9-12-6-5-10-3-1-2-4-14(10)22-12/h1-8H,9H2.
What are the key properties of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline?
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline has a molecular weight of 394.81 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 112797766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).