3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile

C18H16N4O2 — CID 46830920

IUPAC3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile
SMILESCOc1ccc(-c2cccc(C#N)c2)n2nc(C3(CO)CC3)nc12
InChIInChI=1S/C18H16N4O2/c1-24-15-6-5-14(13-4-2-3-12(9-13)10-19)22-16(15)20-17(21-22)18(11-23)7-8-18/h2-6,9,23H,7-8,11H2,1H3
InChIKeyISQATORZDJOLJP-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.30
Rot. Bonds4

About 3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile

3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile (PubChem CID 46830920) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile
PubChem CID46830920
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile
SMILESCOc1ccc(-c2cccc(C#N)c2)n2nc(C3(CO)CC3)nc12
InChIInChI=1S/C18H16N4O2/c1-24-15-6-5-14(13-4-2-3-12(9-13)10-19)22-16(15)20-17(21-22)18(11-23)7-8-18/h2-6,9,23H,7-8,11H2,1H3
InChIKeyISQATORZDJOLJP-UHFFFAOYSA-N
XLogP2.30
TPSA83.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile?
The IUPAC name of 3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile (CID 46830920) is 3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile?
The canonical SMILES for 3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile is COc1ccc(-c2cccc(C#N)c2)n2nc(C3(CO)CC3)nc12.
What is the InChIKey of 3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile?
The InChIKey is ISQATORZDJOLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-24-15-6-5-14(13-4-2-3-12(9-13)10-19)22-16(15)20-17(21-22)18(11-23)7-8-18/h2-6,9,23H,7-8,11H2,1H3.
What are the key properties of 3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile?
3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile has a molecular weight of 320.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(hydroxymethyl)cyclopropyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 46830920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).