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

C18H11ClF3N3O3S — CID 3298244

IUPAC4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)cc(=O)oc2c1
InChIInChI=1S/C18H11ClF3N3O3S/c1-27-11-2-3-12-9(4-15(26)28-14(12)6-11)8-29-17-24-23-16-13(19)5-10(7-25(16)17)18(20,21)22/h2-7H,8H2,1H3
InChIKeySDDZJRFDAUVZDK-UHFFFAOYSA-N
MW441.82 g/mol
LogP4.81
Rot. Bonds4

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

4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 3298244) has the molecular formula C18H11ClF3N3O3S and a molecular weight of 441.82 g/mol. Its IUPAC name is 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID3298244
Molecular FormulaC18H11ClF3N3O3S
Molecular Weight441.82 g/mol
Exact Mass441.02
IUPAC Name4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)cc(=O)oc2c1
InChIInChI=1S/C18H11ClF3N3O3S/c1-27-11-2-3-12-9(4-15(26)28-14(12)6-11)8-29-17-24-23-16-13(19)5-10(7-25(16)17)18(20,21)22/h2-7H,8H2,1H3
InChIKeySDDZJRFDAUVZDK-UHFFFAOYSA-N
XLogP4.81
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.82
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 2458121
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7870670
methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7870643
8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 60558956
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 3431081
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 9025611
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
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 30515296
8-chloro-3-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 7870695
7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7262981
4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 41440941

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-methoxychromen-2-one?
The IUPAC name of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methoxychromen-2-one (CID 3298244) is 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methoxychromen-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-methoxychromen-2-one?
The canonical SMILES for 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)cc(=O)oc2c1.
What is the InChIKey of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is SDDZJRFDAUVZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O3S/c1-27-11-2-3-12-9(4-15(26)28-14(12)6-11)8-29-17-24-23-16-13(19)5-10(7-25(16)17)18(20,21)22/h2-7H,8H2,1H3.
What are the key properties of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 441.82 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-methoxychromen-2-one is sourced from PubChem (CID 3298244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).