1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole

C17H19N5O — CID 97125291

IUPAC1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole
SMILESCc1nccn1-c1ccccc1Cn1cc([C@H]2CCOC2)nn1
InChIInChI=1S/C17H19N5O/c1-13-18-7-8-22(13)17-5-3-2-4-14(17)10-21-11-16(19-20-21)15-6-9-23-12-15/h2-5,7-8,11,15H,6,9-10,12H2,1H3/t15-/m0/s1
InChIKeyKMKZKAHVESUFML-HNNXBMFYSA-N
MW309.37 g/mol
LogP2.32
Rot. Bonds4

About 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole

1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole (PubChem CID 97125291) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole.

Molecular Properties

Compound Name1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole
PubChem CID97125291
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole
SMILESCc1nccn1-c1ccccc1Cn1cc([C@H]2CCOC2)nn1
InChIInChI=1S/C17H19N5O/c1-13-18-7-8-22(13)17-5-3-2-4-14(17)10-21-11-16(19-20-21)15-6-9-23-12-15/h2-5,7-8,11,15H,6,9-10,12H2,1H3/t15-/m0/s1
InChIKeyKMKZKAHVESUFML-HNNXBMFYSA-N
XLogP2.32
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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US9981950, Example 78
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US9981950, Example 76
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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole?
The IUPAC name of 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole (CID 97125291) is 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole.
What is the SMILES notation for 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole?
The canonical SMILES for 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole is Cc1nccn1-c1ccccc1Cn1cc([C@H]2CCOC2)nn1.
What is the InChIKey of 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole?
The InChIKey is KMKZKAHVESUFML-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-13-18-7-8-22(13)17-5-3-2-4-14(17)10-21-11-16(19-20-21)15-6-9-23-12-15/h2-5,7-8,11,15H,6,9-10,12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole?
1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole has a molecular weight of 309.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole is sourced from PubChem (CID 97125291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).