1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol

C14H17N3O2 — CID 44543291

IUPAC1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C14H17N3O2/c1-2-8-19-11-13(18)9-17-10-14(15-16-17)12-6-4-3-5-7-12/h2-7,10,13,18H,1,8-9,11H2
InChIKeyUOBWMWRTMGAWCG-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.51
Rot. Bonds7

About 1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol

1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol (PubChem CID 44543291) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol
PubChem CID44543291
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C14H17N3O2/c1-2-8-19-11-13(18)9-17-10-14(15-16-17)12-6-4-3-5-7-12/h2-7,10,13,18H,1,8-9,11H2
InChIKeyUOBWMWRTMGAWCG-UHFFFAOYSA-N
XLogP1.51
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol (CID 44543291) is 1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of 1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol?
The InChIKey is UOBWMWRTMGAWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-8-19-11-13(18)9-17-10-14(15-16-17)12-6-4-3-5-7-12/h2-7,10,13,18H,1,8-9,11H2.
What are the key properties of 1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol?
1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol has a molecular weight of 259.31 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyltriazol-1-yl)-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 44543291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).