4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile

C26H26N4OS — CID 52933472

IUPAC4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile
SMILESCC(C)Cc1nnc2ccc3cc(Sc4cccc(C5(C#N)CCOCC5)c4)ccc3n12
InChIInChI=1S/C26H26N4OS/c1-18(2)14-25-29-28-24-9-6-19-15-22(7-8-23(19)30(24)25)32-21-5-3-4-20(16-21)26(17-27)10-12-31-13-11-26/h3-9,15-16,18H,10-14H2,1-2H3
InChIKeyXJAJRXLDXDKMKP-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.80
Rot. Bonds5

About 4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile

4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile (PubChem CID 52933472) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile
PubChem CID52933472
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile
SMILESCC(C)Cc1nnc2ccc3cc(Sc4cccc(C5(C#N)CCOCC5)c4)ccc3n12
InChIInChI=1S/C26H26N4OS/c1-18(2)14-25-29-28-24-9-6-19-15-22(7-8-23(19)30(24)25)32-21-5-3-4-20(16-21)26(17-27)10-12-31-13-11-26/h3-9,15-16,18H,10-14H2,1-2H3
InChIKeyXJAJRXLDXDKMKP-UHFFFAOYSA-N
XLogP5.80
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile (CID 52933472) is 4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile is CC(C)Cc1nnc2ccc3cc(Sc4cccc(C5(C#N)CCOCC5)c4)ccc3n12.
What is the InChIKey of 4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile?
The InChIKey is XJAJRXLDXDKMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-18(2)14-25-29-28-24-9-6-19-15-22(7-8-23(19)30(24)25)32-21-5-3-4-20(16-21)26(17-27)10-12-31-13-11-26/h3-9,15-16,18H,10-14H2,1-2H3.
What are the key properties of 4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile?
4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile has a molecular weight of 442.59 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinolin-7-yl]sulfanyl]phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 52933472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).