4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

C19H13ClF3N3O2S — CID 5014341

IUPAC4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)cc(=O)oc2c1C
InChIInChI=1S/C19H13ClF3N3O2S/c1-9-3-4-13-11(5-15(27)28-16(13)10(9)2)8-29-18-25-24-17-14(20)6-12(7-26(17)18)19(21,22)23/h3-7H,8H2,1-2H3
InChIKeyXBSCTNDXJXJJTO-UHFFFAOYSA-N
MW439.85 g/mol
LogP5.42
Rot. Bonds3

About 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 5014341) has the molecular formula C19H13ClF3N3O2S and a molecular weight of 439.85 g/mol. Its IUPAC name is 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID5014341
Molecular FormulaC19H13ClF3N3O2S
Molecular Weight439.85 g/mol
Exact Mass439.04
IUPAC Name4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)cc(=O)oc2c1C
InChIInChI=1S/C19H13ClF3N3O2S/c1-9-3-4-13-11(5-15(27)28-16(13)10(9)2)8-29-18-25-24-17-14(20)6-12(7-26(17)18)19(21,22)23/h3-7H,8H2,1-2H3
InChIKeyXBSCTNDXJXJJTO-UHFFFAOYSA-N
XLogP5.42
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 5014341) is 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)cc(=O)oc2c1C.
What is the InChIKey of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is XBSCTNDXJXJJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2S/c1-9-3-4-13-11(5-15(27)28-16(13)10(9)2)8-29-18-25-24-17-14(20)6-12(7-26(17)18)19(21,22)23/h3-7H,8H2,1-2H3.
What are the key properties of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 439.85 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 5014341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).