4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol

C15H21N5O2 — CID 70668920

IUPAC4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol
SMILESOCCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIInChI=1S/C15H21N5O2/c21-6-2-1-3-12-10-20(19-18-12)14-7-15(9-16-8-14)22-11-13-4-5-17-13/h7-10,13,17,21H,1-6,11H2/t13-/m0/s1
InChIKeyBYJQXYIPKVANMQ-ZDUSSCGKSA-N
MW303.37 g/mol
LogP0.72
Rot. Bonds8

About 4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol

4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol (PubChem CID 70668920) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol.

Molecular Properties

Compound Name4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol
PubChem CID70668920
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol
SMILESOCCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIInChI=1S/C15H21N5O2/c21-6-2-1-3-12-10-20(19-18-12)14-7-15(9-16-8-14)22-11-13-4-5-17-13/h7-10,13,17,21H,1-6,11H2/t13-/m0/s1
InChIKeyBYJQXYIPKVANMQ-ZDUSSCGKSA-N
XLogP0.72
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol?
The IUPAC name of 4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol (CID 70668920) is 4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol.
What is the SMILES notation for 4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol?
The canonical SMILES for 4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol is OCCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1.
What is the InChIKey of 4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol?
The InChIKey is BYJQXYIPKVANMQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N5O2/c21-6-2-1-3-12-10-20(19-18-12)14-7-15(9-16-8-14)22-11-13-4-5-17-13/h7-10,13,17,21H,1-6,11H2/t13-/m0/s1.
What are the key properties of 4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol?
4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol has a molecular weight of 303.37 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol is sourced from PubChem (CID 70668920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).