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

C14H25N3O3 — CID 24763252

IUPACtrans-(1R,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-CHWSQXEVSA-N
MW283.37 g/mol
LogP0.68
Rot. Bonds7

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

trans-(1R,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol (PubChem CID 24763252) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is trans-(1R,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol
PubChem CID24763252
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nametrans-(1R,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-CHWSQXEVSA-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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Related Compounds

trans-(1R,2R)-2-(4-butyltriazol-1-yl)cyclohexan-1-ol
CID 101445678
(1S,2R)-2-(4-hexyltriazol-1-yl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 134957612
(2R,3S,4S,5R)-2-(4-decyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590143
(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590142
2-[4-(3-hydroxypropyl)triazol-1-yl]cycloheptan-1-ol
CID 113374500
4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole
CID 90406891
4-butyl-1-(4-phenylpyrrolidin-3-yl)triazole
CID 90406890
4-(4-pentyltriazol-1-yl)phenol
CID 122501204
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
2-[4-(4-octyltriazol-1-yl)phenyl]ethanol
CID 72736019
1-[(4S,5S)-5-(hydroxymethyl)-4-(4-pentyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118857050

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol (CID 24763252) is trans-(1R,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol?
The canonical SMILES for trans-(1R,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 trans-(1R,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol?
The InChIKey is XJYRKSZWOHNLFU-CHWSQXEVSA-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 trans-(1R,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol?
trans-(1R,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 trans-(1R,2R)-4,4-bis(hydroxymethyl)-2-(4-pentyltriazol-1-yl)cyclopentan-1-ol is sourced from PubChem (CID 24763252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).