3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine

C20H20N8O — CID 42627852

IUPAC3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine
SMILESc1cncc(-c2cn(C[C@H]3CC[C@H](Cn4cc(-c5cccnc5)nn4)O3)nn2)c1
InChIInChI=1S/C20H20N8O/c1-3-15(9-21-7-1)19-13-27(25-23-19)11-17-5-6-18(29-17)12-28-14-20(24-26-28)16-4-2-8-22-10-16/h1-4,7-10,13-14,17-18H,5-6,11-12H2/t17-,18-/m1/s1
InChIKeyWXPQAIMWISJBRT-QZTJIDSGSA-N
MW388.44 g/mol
LogP2.24
Rot. Bonds6

About 3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine

3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine (PubChem CID 42627852) has the molecular formula C20H20N8O and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine
PubChem CID42627852
Molecular FormulaC20H20N8O
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine
SMILESc1cncc(-c2cn(C[C@H]3CC[C@H](Cn4cc(-c5cccnc5)nn4)O3)nn2)c1
InChIInChI=1S/C20H20N8O/c1-3-15(9-21-7-1)19-13-27(25-23-19)11-17-5-6-18(29-17)12-28-14-20(24-26-28)16-4-2-8-22-10-16/h1-4,7-10,13-14,17-18H,5-6,11-12H2/t17-,18-/m1/s1
InChIKeyWXPQAIMWISJBRT-QZTJIDSGSA-N
XLogP2.24
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine?
The IUPAC name of 3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine (CID 42627852) is 3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine.
What is the SMILES notation for 3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine?
The canonical SMILES for 3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine is c1cncc(-c2cn(C[C@H]3CC[C@H](Cn4cc(-c5cccnc5)nn4)O3)nn2)c1.
What is the InChIKey of 3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine?
The InChIKey is WXPQAIMWISJBRT-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H20N8O/c1-3-15(9-21-7-1)19-13-27(25-23-19)11-17-5-6-18(29-17)12-28-14-20(24-26-28)16-4-2-8-22-10-16/h1-4,7-10,13-14,17-18H,5-6,11-12H2/t17-,18-/m1/s1.
What are the key properties of 3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine?
3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine has a molecular weight of 388.44 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(2R,5R)-5-[(4-pyridin-3-yltriazol-1-yl)methyl]oxolan-2-yl]methyl]triazol-4-yl]pyridine is sourced from PubChem (CID 42627852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).