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

C21H17ClF3N3O2S — CID 4543262

IUPAC4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)c2cc1C(C)C
InChIInChI=1S/C21H17ClF3N3O2S/c1-10(2)14-7-15-12(5-18(29)30-17(15)4-11(14)3)9-31-20-27-26-19-16(22)6-13(8-28(19)20)21(23,24)25/h4-8,10H,9H2,1-3H3
InChIKeyUCUIAFQDDOHWTB-UHFFFAOYSA-N
MW467.90 g/mol
LogP6.23
Rot. Bonds4

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

4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 4543262) has the molecular formula C21H17ClF3N3O2S and a molecular weight of 467.90 g/mol. Its IUPAC name is 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID4543262
Molecular FormulaC21H17ClF3N3O2S
Molecular Weight467.90 g/mol
Exact Mass467.07
IUPAC Name4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)c2cc1C(C)C
InChIInChI=1S/C21H17ClF3N3O2S/c1-10(2)14-7-15-12(5-18(29)30-17(15)4-11(14)3)9-31-20-27-26-19-16(22)6-13(8-28(19)20)21(23,24)25/h4-8,10H,9H2,1-3H3
InChIKeyUCUIAFQDDOHWTB-UHFFFAOYSA-N
XLogP6.23
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.90
LogP ≤ 56.23
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-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 4543262) is 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-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-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)c2cc1C(C)C.
What is the InChIKey of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is UCUIAFQDDOHWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2S/c1-10(2)14-7-15-12(5-18(29)30-17(15)4-11(14)3)9-31-20-27-26-19-16(22)6-13(8-28(19)20)21(23,24)25/h4-8,10H,9H2,1-3H3.
What are the key properties of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 467.90 g/mol, XLogP of 6.23, 4 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-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 4543262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).