(2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol

C9H15N3O3 — CID 122418092

IUPAC(2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol
SMILESC/C=C/OC[C@H](O)Cn1cc(CO)nn1
InChIInChI=1S/C9H15N3O3/c1-2-3-15-7-9(14)5-12-4-8(6-13)10-11-12/h2-4,9,13-14H,5-7H2,1H3/b3-2+/t9-/m1/s1
InChIKeyLUBHXVOELFUVNH-GKQMSVHHSA-N
MW213.24 g/mol
LogP-0.32
Rot. Bonds6

About (2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol

(2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol (PubChem CID 122418092) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is (2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol
PubChem CID122418092
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name(2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol
SMILESC/C=C/OC[C@H](O)Cn1cc(CO)nn1
InChIInChI=1S/C9H15N3O3/c1-2-3-15-7-9(14)5-12-4-8(6-13)10-11-12/h2-4,9,13-14H,5-7H2,1H3/b3-2+/t9-/m1/s1
InChIKeyLUBHXVOELFUVNH-GKQMSVHHSA-N
XLogP-0.32
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol (CID 122418092) is (2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol is C/C=C/OC[C@H](O)Cn1cc(CO)nn1.
What is the InChIKey of (2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol?
The InChIKey is LUBHXVOELFUVNH-GKQMSVHHSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-2-3-15-7-9(14)5-12-4-8(6-13)10-11-12/h2-4,9,13-14H,5-7H2,1H3/b3-2+/t9-/m1/s1.
What are the key properties of (2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol?
(2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol has a molecular weight of 213.24 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(hydroxymethyl)triazol-1-yl]-3-[(E)-prop-1-enoxy]propan-2-ol is sourced from PubChem (CID 122418092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).