(1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol

C8H13N3O2 — CID 165457787

IUPAC(1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol
SMILESC=CCn1nncc1[C@H](O)COC
InChIInChI=1S/C8H13N3O2/c1-3-4-11-7(5-9-10-11)8(12)6-13-2/h3,5,8,12H,1,4,6H2,2H3/t8-/m1/s1
InChIKeyPXIQDGCHGWWMKW-MRVPVSSYSA-N
MW183.21 g/mol
LogP0.14
Rot. Bonds5

About (1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol

(1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol (PubChem CID 165457787) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol
PubChem CID165457787
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol
SMILESC=CCn1nncc1[C@H](O)COC
InChIInChI=1S/C8H13N3O2/c1-3-4-11-7(5-9-10-11)8(12)6-13-2/h3,5,8,12H,1,4,6H2,2H3/t8-/m1/s1
InChIKeyPXIQDGCHGWWMKW-MRVPVSSYSA-N
XLogP0.14
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol?
The IUPAC name of (1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol (CID 165457787) is (1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol.
What is the SMILES notation for (1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol?
The canonical SMILES for (1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol is C=CCn1nncc1[C@H](O)COC.
What is the InChIKey of (1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol?
The InChIKey is PXIQDGCHGWWMKW-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-4-11-7(5-9-10-11)8(12)6-13-2/h3,5,8,12H,1,4,6H2,2H3/t8-/m1/s1.
What are the key properties of (1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol?
(1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol has a molecular weight of 183.21 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methoxy-1-(3-prop-2-enyltriazol-4-yl)ethanol is sourced from PubChem (CID 165457787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).