(E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol

C11H17N3O — CID 89416432

IUPAC(E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol
SMILESC=CC[C@@H](CO)/C(=C\C)Cn1cncn1
InChIInChI=1S/C11H17N3O/c1-3-5-11(7-15)10(4-2)6-14-9-12-8-13-14/h3-4,8-9,11,15H,1,5-7H2,2H3/b10-4-/t11-/m0/s1
InChIKeyPUQJIZHINZJSFS-FGUAACIASA-N
MW207.28 g/mol
LogP1.41
Rot. Bonds6

About (E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol

(E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol (PubChem CID 89416432) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is (E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol.

Molecular Properties

Compound Name(E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol
PubChem CID89416432
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name(E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol
SMILESC=CC[C@@H](CO)/C(=C\C)Cn1cncn1
InChIInChI=1S/C11H17N3O/c1-3-5-11(7-15)10(4-2)6-14-9-12-8-13-14/h3-4,8-9,11,15H,1,5-7H2,2H3/b10-4-/t11-/m0/s1
InChIKeyPUQJIZHINZJSFS-FGUAACIASA-N
XLogP1.41
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol?
The IUPAC name of (E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol (CID 89416432) is (E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol.
What is the SMILES notation for (E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol?
The canonical SMILES for (E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol is C=CC[C@@H](CO)/C(=C\C)Cn1cncn1.
What is the InChIKey of (E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol?
The InChIKey is PUQJIZHINZJSFS-FGUAACIASA-N. The full InChI is InChI=1S/C11H17N3O/c1-3-5-11(7-15)10(4-2)6-14-9-12-8-13-14/h3-4,8-9,11,15H,1,5-7H2,2H3/b10-4-/t11-/m0/s1.
What are the key properties of (E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol?
(E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol has a molecular weight of 207.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol is sourced from PubChem (CID 89416432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).