cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol

C15H19N3O3 — CID 134974523

IUPACcis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol
SMILESOCC1(CO)C[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](O)C1
InChIInChI=1S/C15H19N3O3/c19-9-15(10-20)6-13(14(21)7-15)18-8-12(16-17-18)11-4-2-1-3-5-11/h1-5,8,13-14,19-21H,6-7,9-10H2/t13-,14+/m1/s1
InChIKeyZYBFNNVEGUDFSC-KGLIPLIRSA-N
MW289.33 g/mol
LogP0.61
Rot. Bonds4

About cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol

cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol (PubChem CID 134974523) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol
PubChem CID134974523
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Namecis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol
SMILESOCC1(CO)C[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](O)C1
InChIInChI=1S/C15H19N3O3/c19-9-15(10-20)6-13(14(21)7-15)18-8-12(16-17-18)11-4-2-1-3-5-11/h1-5,8,13-14,19-21H,6-7,9-10H2/t13-,14+/m1/s1
InChIKeyZYBFNNVEGUDFSC-KGLIPLIRSA-N
XLogP0.61
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol?
The IUPAC name of cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol (CID 134974523) is cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol is OCC1(CO)C[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](O)C1.
What is the InChIKey of cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol?
The InChIKey is ZYBFNNVEGUDFSC-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H19N3O3/c19-9-15(10-20)6-13(14(21)7-15)18-8-12(16-17-18)11-4-2-1-3-5-11/h1-5,8,13-14,19-21H,6-7,9-10H2/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol?
cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol has a molecular weight of 289.33 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-phenyltriazol-1-yl)cyclopentan-1-ol is sourced from PubChem (CID 134974523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).