(1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol

C21H24N4O3 — CID 6636347

IUPAC(1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol
SMILESCOc1cccc([C@H](O)Cn2cc(-c3ccc(CON=C(C)C)cc3)nn2)c1
InChIInChI=1S/C21H24N4O3/c1-15(2)23-28-14-16-7-9-17(10-8-16)20-12-25(24-22-20)13-21(26)18-5-4-6-19(11-18)27-3/h4-12,21,26H,13-14H2,1-3H3/t21-/m1/s1
InChIKeyWGUILOMYWYTUBG-OAQYLSRUSA-N
MW380.45 g/mol
LogP3.60
Rot. Bonds8

About (1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol

(1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol (PubChem CID 6636347) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol
PubChem CID6636347
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol
SMILESCOc1cccc([C@H](O)Cn2cc(-c3ccc(CON=C(C)C)cc3)nn2)c1
InChIInChI=1S/C21H24N4O3/c1-15(2)23-28-14-16-7-9-17(10-8-16)20-12-25(24-22-20)13-21(26)18-5-4-6-19(11-18)27-3/h4-12,21,26H,13-14H2,1-3H3/t21-/m1/s1
InChIKeyWGUILOMYWYTUBG-OAQYLSRUSA-N
XLogP3.60
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol?
The IUPAC name of (1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol (CID 6636347) is (1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol?
The canonical SMILES for (1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol is COc1cccc([C@H](O)Cn2cc(-c3ccc(CON=C(C)C)cc3)nn2)c1.
What is the InChIKey of (1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol?
The InChIKey is WGUILOMYWYTUBG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-15(2)23-28-14-16-7-9-17(10-8-16)20-12-25(24-22-20)13-21(26)18-5-4-6-19(11-18)27-3/h4-12,21,26H,13-14H2,1-3H3/t21-/m1/s1.
What are the key properties of (1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol?
(1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol has a molecular weight of 380.45 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol is sourced from PubChem (CID 6636347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).