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3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile

C23H24N4O2 — CID 122488793

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile
SMILES[3H]c1cc([3H])c(OC)c(C2(C#N)CC(Oc3ccn4c(CC5CC5)nnc4c3C)C2)c1
InChIInChI=1S/C23H24N4O2/c1-15-19(9-10-27-21(11-16-7-8-16)25-26-22(15)27)29-17-12-23(13-17,14-24)18-5-3-4-6-20(18)28-2/h3-6,9-10,16-17H,7-8,11-13H2,1-2H3/i3T,6T
InChIKeyOUHVAQCGHGGVKD-COKPLCMFSA-N
MW392.49 g/mol
LogP4.00
Rot. Bonds6

About 3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile

3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile (PubChem CID 122488793) has the molecular formula C23H24N4O2 and a molecular weight of 392.49 g/mol. Its IUPAC name is 3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile
PubChem CID122488793
Molecular FormulaC23H24N4O2
Molecular Weight392.49 g/mol
Exact Mass392.21
IUPAC Name3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile
SMILES[3H]c1cc([3H])c(OC)c(C2(C#N)CC(Oc3ccn4c(CC5CC5)nnc4c3C)C2)c1
InChIInChI=1S/C23H24N4O2/c1-15-19(9-10-27-21(11-16-7-8-16)25-26-22(15)27)29-17-12-23(13-17,14-24)18-5-3-4-6-20(18)28-2/h3-6,9-10,16-17H,7-8,11-13H2,1-2H3/i3T,6T
InChIKeyOUHVAQCGHGGVKD-COKPLCMFSA-N
XLogP4.00
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile (CID 122488793) is 3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile is [3H]c1cc([3H])c(OC)c(C2(C#N)CC(Oc3ccn4c(CC5CC5)nnc4c3C)C2)c1.
What is the InChIKey of 3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile?
The InChIKey is OUHVAQCGHGGVKD-COKPLCMFSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-15-19(9-10-27-21(11-16-7-8-16)25-26-22(15)27)29-17-12-23(13-17,14-24)18-5-3-4-6-20(18)28-2/h3-6,9-10,16-17H,7-8,11-13H2,1-2H3/i3T,6T.
What are the key properties of 3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile?
3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile has a molecular weight of 392.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]-1-(2-methoxy-3,5-ditritiophenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 122488793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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