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

C18H16ClF3N4O3S2 — CID 17399167

IUPAC4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1)N1CCOCC1
InChIInChI=1S/C18H16ClF3N4O3S2/c19-15-9-13(18(20,21)22)10-26-16(15)23-24-17(26)30-11-12-2-1-3-14(8-12)31(27,28)25-4-6-29-7-5-25/h1-3,8-10H,4-7,11H2
InChIKeyVQNJGZWFMGDNDD-UHFFFAOYSA-N
MW492.93 g/mol
LogP3.71
Rot. Bonds5

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

4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine (PubChem CID 17399167) has the molecular formula C18H16ClF3N4O3S2 and a molecular weight of 492.93 g/mol. Its IUPAC name is 4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
PubChem CID17399167
Molecular FormulaC18H16ClF3N4O3S2
Molecular Weight492.93 g/mol
Exact Mass492.03
IUPAC Name4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1)N1CCOCC1
InChIInChI=1S/C18H16ClF3N4O3S2/c19-15-9-13(18(20,21)22)10-26-16(15)23-24-17(26)30-11-12-2-1-3-14(8-12)31(27,28)25-4-6-29-7-5-25/h1-3,8-10H,4-7,11H2
InChIKeyVQNJGZWFMGDNDD-UHFFFAOYSA-N
XLogP3.71
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine
CID 7785141
8-chloro-3-[(4-methylsulfanylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 18272926
4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine
CID 7665865
4-[3-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 17463516
4-[3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 4821489
8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 60558956
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline
CID 112797766
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanone
CID 18283011
4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]sulfonylmorpholine
CID 7458388
4-[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 8902409

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine (CID 17399167) is 4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine is O=S(=O)(c1cccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1)N1CCOCC1.
What is the InChIKey of 4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine?
The InChIKey is VQNJGZWFMGDNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O3S2/c19-15-9-13(18(20,21)22)10-26-16(15)23-24-17(26)30-11-12-2-1-3-14(8-12)31(27,28)25-4-6-29-7-5-25/h1-3,8-10H,4-7,11H2.
What are the key properties of 4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine?
4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine has a molecular weight of 492.93 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 17399167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).