oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one

C17H21N3O6 — CID 2949203

IUPACoxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1OCCCCn1cncn1.O=C(O)C(=O)O
InChIInChI=1S/C15H19N3O2.C2H2O4/c1-2-14(19)13-7-3-4-8-15(13)20-10-6-5-9-18-12-16-11-17-18;3-1(4)2(5)6/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyGIZVBXXEEKZYRW-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.89
Rot. Bonds8

About oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one

oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one (PubChem CID 2949203) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one.

Molecular Properties

Compound Nameoxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one
PubChem CID2949203
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Nameoxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1OCCCCn1cncn1.O=C(O)C(=O)O
InChIInChI=1S/C15H19N3O2.C2H2O4/c1-2-14(19)13-7-3-4-8-15(13)20-10-6-5-9-18-12-16-11-17-18;3-1(4)2(5)6/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyGIZVBXXEEKZYRW-UHFFFAOYSA-N
XLogP1.89
TPSA131.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one?
The IUPAC name of oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one (CID 2949203) is oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one.
What is the SMILES notation for oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one?
The canonical SMILES for oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one is CCC(=O)c1ccccc1OCCCCn1cncn1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one?
The InChIKey is GIZVBXXEEKZYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2.C2H2O4/c1-2-14(19)13-7-3-4-8-15(13)20-10-6-5-9-18-12-16-11-17-18;3-1(4)2(5)6/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one?
oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one has a molecular weight of 363.37 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]propan-1-one is sourced from PubChem (CID 2949203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).