3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole

C17H22N4O — CID 74243617

IUPAC3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole
SMILESc1ccc(-n2nc(C3CCOCC3)nc2[C@H]2CCCN2)cc1
InChIInChI=1S/C17H22N4O/c1-2-5-14(6-3-1)21-17(15-7-4-10-18-15)19-16(20-21)13-8-11-22-12-9-13/h1-3,5-6,13,15,18H,4,7-12H2/t15-/m1/s1
InChIKeyPVLIKLJVAYKMGA-OAHLLOKOSA-N
MW298.39 g/mol
LogP2.59
Rot. Bonds3

About 3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole

3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole (PubChem CID 74243617) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole
PubChem CID74243617
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole
SMILESc1ccc(-n2nc(C3CCOCC3)nc2[C@H]2CCCN2)cc1
InChIInChI=1S/C17H22N4O/c1-2-5-14(6-3-1)21-17(15-7-4-10-18-15)19-16(20-21)13-8-11-22-12-9-13/h1-3,5-6,13,15,18H,4,7-12H2/t15-/m1/s1
InChIKeyPVLIKLJVAYKMGA-OAHLLOKOSA-N
XLogP2.59
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole (CID 74243617) is 3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole is c1ccc(-n2nc(C3CCOCC3)nc2[C@H]2CCCN2)cc1.
What is the InChIKey of 3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole?
The InChIKey is PVLIKLJVAYKMGA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-5-14(6-3-1)21-17(15-7-4-10-18-15)19-16(20-21)13-8-11-22-12-9-13/h1-3,5-6,13,15,18H,4,7-12H2/t15-/m1/s1.
What are the key properties of 3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole?
3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole has a molecular weight of 298.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-1-phenyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole is sourced from PubChem (CID 74243617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).