7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline

C21H20N4O2S — CID 166776434

IUPAC7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline
SMILESCSc1ncnn2c(C3CCC(COc4ccc5cccnc5c4)O3)ccc12
InChIInChI=1S/C21H20N4O2S/c1-28-21-19-8-7-18(25(19)24-13-23-21)20-9-6-16(27-20)12-26-15-5-4-14-3-2-10-22-17(14)11-15/h2-5,7-8,10-11,13,16,20H,6,9,12H2,1H3
InChIKeyYNWWDTLMWVPBGY-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.30
Rot. Bonds5

About 7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline

7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline (PubChem CID 166776434) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline.

Molecular Properties

Compound Name7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline
PubChem CID166776434
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline
SMILESCSc1ncnn2c(C3CCC(COc4ccc5cccnc5c4)O3)ccc12
InChIInChI=1S/C21H20N4O2S/c1-28-21-19-8-7-18(25(19)24-13-23-21)20-9-6-16(27-20)12-26-15-5-4-14-3-2-10-22-17(14)11-15/h2-5,7-8,10-11,13,16,20H,6,9,12H2,1H3
InChIKeyYNWWDTLMWVPBGY-UHFFFAOYSA-N
XLogP4.30
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline?
The IUPAC name of 7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline (CID 166776434) is 7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline.
What is the SMILES notation for 7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline?
The canonical SMILES for 7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline is CSc1ncnn2c(C3CCC(COc4ccc5cccnc5c4)O3)ccc12.
What is the InChIKey of 7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline?
The InChIKey is YNWWDTLMWVPBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-28-21-19-8-7-18(25(19)24-13-23-21)20-9-6-16(27-20)12-26-15-5-4-14-3-2-10-22-17(14)11-15/h2-5,7-8,10-11,13,16,20H,6,9,12H2,1H3.
What are the key properties of 7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline?
7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline has a molecular weight of 392.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline is sourced from PubChem (CID 166776434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).