[(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol

C13H15IN4O — CID 24740445

IUPAC[(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol
SMILESOC[C@@H]1C[C@@H](I)[C@H](n2cc(-c3ccccn3)nn2)C1
InChIInChI=1S/C13H15IN4O/c14-10-5-9(8-19)6-13(10)18-7-12(16-17-18)11-3-1-2-4-15-11/h1-4,7,9-10,13,19H,5-6,8H2/t9-,10-,13-/m1/s1
InChIKeyRYHPTSYVMLHMHR-GIPNMCIBSA-N
MW370.19 g/mol
LogP2.09
Rot. Bonds3

About [(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol

[(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol (PubChem CID 24740445) has the molecular formula C13H15IN4O and a molecular weight of 370.19 g/mol. Its IUPAC name is [(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol
PubChem CID24740445
Molecular FormulaC13H15IN4O
Molecular Weight370.19 g/mol
Exact Mass370.03
IUPAC Name[(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol
SMILESOC[C@@H]1C[C@@H](I)[C@H](n2cc(-c3ccccn3)nn2)C1
InChIInChI=1S/C13H15IN4O/c14-10-5-9(8-19)6-13(10)18-7-12(16-17-18)11-3-1-2-4-15-11/h1-4,7,9-10,13,19H,5-6,8H2/t9-,10-,13-/m1/s1
InChIKeyRYHPTSYVMLHMHR-GIPNMCIBSA-N
XLogP2.09
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol?
The IUPAC name of [(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol (CID 24740445) is [(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol.
What is the SMILES notation for [(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol?
The canonical SMILES for [(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol is OC[C@@H]1C[C@@H](I)[C@H](n2cc(-c3ccccn3)nn2)C1.
What is the InChIKey of [(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol?
The InChIKey is RYHPTSYVMLHMHR-GIPNMCIBSA-N. The full InChI is InChI=1S/C13H15IN4O/c14-10-5-9(8-19)6-13(10)18-7-12(16-17-18)11-3-1-2-4-15-11/h1-4,7,9-10,13,19H,5-6,8H2/t9-,10-,13-/m1/s1.
What are the key properties of [(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol?
[(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol has a molecular weight of 370.19 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol is sourced from PubChem (CID 24740445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).