(3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol

C16H20N4O3 — CID 6636335

IUPAC(3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol
SMILESCC(C)=NOCc1ccc(-c2cn([C@@H]3COC[C@H]3O)nn2)cc1
InChIInChI=1S/C16H20N4O3/c1-11(2)18-23-8-12-3-5-13(6-4-12)14-7-20(19-17-14)15-9-22-10-16(15)21/h3-7,15-16,21H,8-10H2,1-2H3/t15-,16-/m1/s1
InChIKeyAGURDZYBVWWEDQ-HZPDHXFCSA-N
MW316.36 g/mol
LogP1.79
Rot. Bonds5

About (3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol

(3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol (PubChem CID 6636335) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol
PubChem CID6636335
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol
SMILESCC(C)=NOCc1ccc(-c2cn([C@@H]3COC[C@H]3O)nn2)cc1
InChIInChI=1S/C16H20N4O3/c1-11(2)18-23-8-12-3-5-13(6-4-12)14-7-20(19-17-14)15-9-22-10-16(15)21/h3-7,15-16,21H,8-10H2,1-2H3/t15-,16-/m1/s1
InChIKeyAGURDZYBVWWEDQ-HZPDHXFCSA-N
XLogP1.79
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.79
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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Related Compounds

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-(4-methylphenyl)triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57392121
US20230295182, Example 1.54
CID 163238358
US20230295182, Example 1.13
CID 163238360
US20230295182, Example 1.35
CID 163238373
US20230295182, Example 1.26
CID 163238399
US20230295182, Example 1.36
CID 163238401
US20230295182, Example 1.21
CID 163238409
US20230295182, Example 1.14
CID 163238417
US20230295182, Example 1.04
CID 163238419
US20230295182, Example 1.01
CID 163238438
US20230295182, Example 1.20
CID 163238440
US20230295182, Example 1.38
CID 163238442

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol?
The IUPAC name of (3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol (CID 6636335) is (3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol is CC(C)=NOCc1ccc(-c2cn([C@@H]3COC[C@H]3O)nn2)cc1.
What is the InChIKey of (3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol?
The InChIKey is AGURDZYBVWWEDQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11(2)18-23-8-12-3-5-13(6-4-12)14-7-20(19-17-14)15-9-22-10-16(15)21/h3-7,15-16,21H,8-10H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol?
(3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol has a molecular weight of 316.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol is sourced from PubChem (CID 6636335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).