1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol

C17H14N4O3 — CID 67040150

IUPAC1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol
SMILESCC(O)Oc1ccc2nc(-c3ccc(-n4cnnc4)cc3)oc2c1
InChIInChI=1S/C17H14N4O3/c1-11(22)23-14-6-7-15-16(8-14)24-17(20-15)12-2-4-13(5-3-12)21-9-18-19-10-21/h2-11,22H,1H3
InChIKeyWKTOFSXNDZUWLU-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.79
Rot. Bonds4

About 1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol

1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol (PubChem CID 67040150) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol.

Molecular Properties

Compound Name1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol
PubChem CID67040150
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol
SMILESCC(O)Oc1ccc2nc(-c3ccc(-n4cnnc4)cc3)oc2c1
InChIInChI=1S/C17H14N4O3/c1-11(22)23-14-6-7-15-16(8-14)24-17(20-15)12-2-4-13(5-3-12)21-9-18-19-10-21/h2-11,22H,1H3
InChIKeyWKTOFSXNDZUWLU-UHFFFAOYSA-N
XLogP2.79
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol?
The IUPAC name of 1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol (CID 67040150) is 1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol.
What is the SMILES notation for 1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol?
The canonical SMILES for 1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol is CC(O)Oc1ccc2nc(-c3ccc(-n4cnnc4)cc3)oc2c1.
What is the InChIKey of 1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol?
The InChIKey is WKTOFSXNDZUWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-11(22)23-14-6-7-15-16(8-14)24-17(20-15)12-2-4-13(5-3-12)21-9-18-19-10-21/h2-11,22H,1H3.
What are the key properties of 1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol?
1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol has a molecular weight of 322.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazol-6-yl]oxy]ethanol is sourced from PubChem (CID 67040150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).