(1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol

C16H21N3O3 — CID 71681426

IUPAC(1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol
SMILESOCC[C@@H]1[C@@H](CO)[C@@H](n2cc(-c3ccccc3)nn2)C[C@@H]1O
InChIInChI=1S/C16H21N3O3/c20-7-6-12-13(10-21)15(8-16(12)22)19-9-14(17-18-19)11-4-2-1-3-5-11/h1-5,9,12-13,15-16,20-22H,6-8,10H2/t12-,13-,15+,16+/m1/s1
InChIKeyVFSBZGDZLKNEAY-VDERGJSUSA-N
MW303.36 g/mol
LogP0.86
Rot. Bonds5

About (1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol

(1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol (PubChem CID 71681426) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol
PubChem CID71681426
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol
SMILESOCC[C@@H]1[C@@H](CO)[C@@H](n2cc(-c3ccccc3)nn2)C[C@@H]1O
InChIInChI=1S/C16H21N3O3/c20-7-6-12-13(10-21)15(8-16(12)22)19-9-14(17-18-19)11-4-2-1-3-5-11/h1-5,9,12-13,15-16,20-22H,6-8,10H2/t12-,13-,15+,16+/m1/s1
InChIKeyVFSBZGDZLKNEAY-VDERGJSUSA-N
XLogP0.86
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol?
The IUPAC name of (1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol (CID 71681426) is (1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol?
The canonical SMILES for (1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol is OCC[C@@H]1[C@@H](CO)[C@@H](n2cc(-c3ccccc3)nn2)C[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol?
The InChIKey is VFSBZGDZLKNEAY-VDERGJSUSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-7-6-12-13(10-21)15(8-16(12)22)19-9-14(17-18-19)11-4-2-1-3-5-11/h1-5,9,12-13,15-16,20-22H,6-8,10H2/t12-,13-,15+,16+/m1/s1.
What are the key properties of (1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol?
(1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol has a molecular weight of 303.36 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol is sourced from PubChem (CID 71681426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).