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

C14H25N3O3 — CID 134856440

IUPACcis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol
SMILESCCCCCc1cn([C@@H]2CC(CO)(CO)C[C@@H]2O)nn1
InChIInChI=1S/C14H25N3O3/c1-2-3-4-5-11-8-17(16-15-11)12-6-14(9-18,10-19)7-13(12)20/h8,12-13,18-20H,2-7,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyXJYRKSZWOHNLFU-OLZOCXBDSA-N
MW283.37 g/mol
LogP0.68
Rot. Bonds7

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

cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol (PubChem CID 134856440) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol
PubChem CID134856440
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Namecis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol
SMILESCCCCCc1cn([C@@H]2CC(CO)(CO)C[C@@H]2O)nn1
InChIInChI=1S/C14H25N3O3/c1-2-3-4-5-11-8-17(16-15-11)12-6-14(9-18,10-19)7-13(12)20/h8,12-13,18-20H,2-7,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyXJYRKSZWOHNLFU-OLZOCXBDSA-N
XLogP0.68
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol?
The IUPAC name of cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol (CID 134856440) is cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol is CCCCCc1cn([C@@H]2CC(CO)(CO)C[C@@H]2O)nn1.
What is the InChIKey of cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol?
The InChIKey is XJYRKSZWOHNLFU-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-2-3-4-5-11-8-17(16-15-11)12-6-14(9-18,10-19)7-13(12)20/h8,12-13,18-20H,2-7,9-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol?
cis-(1S,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol has a molecular weight of 283.37 g/mol, XLogP of 0.68, 7 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-pentyltriazol-1-yl)cyclopentan-1-ol is sourced from PubChem (CID 134856440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).