3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol

C13H13N5O2 — CID 166366605

IUPAC3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol
SMILESOc1cccc(OCc2cn(Cc3cnc[nH]3)nn2)c1
InChIInChI=1S/C13H13N5O2/c19-12-2-1-3-13(4-12)20-8-11-7-18(17-16-11)6-10-5-14-9-15-10/h1-5,7,9,19H,6,8H2,(H,14,15)
InChIKeyVBELHXMGLXWTTI-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.33
Rot. Bonds5

About 3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol

3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol (PubChem CID 166366605) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol.

Molecular Properties

Compound Name3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol
PubChem CID166366605
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol
SMILESOc1cccc(OCc2cn(Cc3cnc[nH]3)nn2)c1
InChIInChI=1S/C13H13N5O2/c19-12-2-1-3-13(4-12)20-8-11-7-18(17-16-11)6-10-5-14-9-15-10/h1-5,7,9,19H,6,8H2,(H,14,15)
InChIKeyVBELHXMGLXWTTI-UHFFFAOYSA-N
XLogP1.33
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol?
The IUPAC name of 3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol (CID 166366605) is 3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol.
What is the SMILES notation for 3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol?
The canonical SMILES for 3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol is Oc1cccc(OCc2cn(Cc3cnc[nH]3)nn2)c1.
What is the InChIKey of 3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol?
The InChIKey is VBELHXMGLXWTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c19-12-2-1-3-13(4-12)20-8-11-7-18(17-16-11)6-10-5-14-9-15-10/h1-5,7,9,19H,6,8H2,(H,14,15).
What are the key properties of 3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol?
3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol has a molecular weight of 271.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol is sourced from PubChem (CID 166366605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).