(2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol

C16H22N4O2 — CID 6518394

IUPAC(2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol
SMILESCC(C)=NO[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIInChI=1S/C16H22N4O2/c1-12(2)18-22-13(3)16-10-20(19-17-16)15(11-21)9-14-7-5-4-6-8-14/h4-8,10,13,15,21H,9,11H2,1-3H3/t13-,15-/m0/s1
InChIKeyVVERGBRUOYMFMJ-ZFWWWQNUSA-N
MW302.38 g/mol
LogP2.53
Rot. Bonds7

About (2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol

(2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol (PubChem CID 6518394) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol
PubChem CID6518394
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol
SMILESCC(C)=NO[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIInChI=1S/C16H22N4O2/c1-12(2)18-22-13(3)16-10-20(19-17-16)15(11-21)9-14-7-5-4-6-8-14/h4-8,10,13,15,21H,9,11H2,1-3H3/t13-,15-/m0/s1
InChIKeyVVERGBRUOYMFMJ-ZFWWWQNUSA-N
XLogP2.53
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol?
The IUPAC name of (2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol (CID 6518394) is (2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for (2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for (2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol is CC(C)=NO[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1.
What is the InChIKey of (2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol?
The InChIKey is VVERGBRUOYMFMJ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-12(2)18-22-13(3)16-10-20(19-17-16)15(11-21)9-14-7-5-4-6-8-14/h4-8,10,13,15,21H,9,11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol?
(2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol has a molecular weight of 302.38 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[4-[(1S)-1-(propan-2-ylideneamino)oxyethyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 6518394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).