1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

C21H11ClF3N3O2S — CID 3321253

IUPAC1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESO=c1cc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H11ClF3N3O2S/c22-15-8-13(21(23,24)25)9-28-19(15)26-27-20(28)31-10-12-7-17(29)30-16-6-5-11-3-1-2-4-14(11)18(12)16/h1-9H,10H2
InChIKeyWJUWLOVBSAWDGT-UHFFFAOYSA-N
MW461.85 g/mol
LogP5.95
Rot. Bonds3

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

1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 3321253) has the molecular formula C21H11ClF3N3O2S and a molecular weight of 461.85 g/mol. Its IUPAC name is 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID3321253
Molecular FormulaC21H11ClF3N3O2S
Molecular Weight461.85 g/mol
Exact Mass461.02
IUPAC Name1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESO=c1cc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H11ClF3N3O2S/c22-15-8-13(21(23,24)25)9-28-19(15)26-27-20(28)31-10-12-7-17(29)30-16-6-5-11-3-1-2-4-14(11)18(12)16/h1-9H,10H2
InChIKeyWJUWLOVBSAWDGT-UHFFFAOYSA-N
XLogP5.95
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.85
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 3321253) is 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is O=c1cc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is WJUWLOVBSAWDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3N3O2S/c22-15-8-13(21(23,24)25)9-28-19(15)26-27-20(28)31-10-12-7-17(29)30-16-6-5-11-3-1-2-4-14(11)18(12)16/h1-9H,10H2.
What are the key properties of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 461.85 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 3321253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).