1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone

C14H17N3O4 — CID 5298751

IUPAC1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)Cn1cncn1
InChIInChI=1S/C14H17N3O4/c1-10(18)11-3-4-13(14(5-11)20-2)21-7-12(19)6-17-9-15-8-16-17/h3-5,8-9,12,19H,6-7H2,1-2H3
InChIKeyIHWQZCCPAFDDMU-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.93
Rot. Bonds7

About 1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone

1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone (PubChem CID 5298751) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone
PubChem CID5298751
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)Cn1cncn1
InChIInChI=1S/C14H17N3O4/c1-10(18)11-3-4-13(14(5-11)20-2)21-7-12(19)6-17-9-15-8-16-17/h3-5,8-9,12,19H,6-7H2,1-2H3
InChIKeyIHWQZCCPAFDDMU-UHFFFAOYSA-N
XLogP0.93
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone (CID 5298751) is 1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC(O)Cn1cncn1.
What is the InChIKey of 1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is IHWQZCCPAFDDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-10(18)11-3-4-13(14(5-11)20-2)21-7-12(19)6-17-9-15-8-16-17/h3-5,8-9,12,19H,6-7H2,1-2H3.
What are the key properties of 1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone?
1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 291.31 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 5298751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).