1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one

C18H19N3O3 — CID 5295166

IUPAC1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C18H19N3O3/c1-2-18(23)13-7-9-15(10-8-13)24-12-14(22)11-21-17-6-4-3-5-16(17)19-20-21/h3-10,14,22H,2,11-12H2,1H3
InChIKeyRSDZCMGWNPQCQD-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.46
Rot. Bonds7

About 1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one

1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one (PubChem CID 5295166) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
PubChem CID5295166
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C18H19N3O3/c1-2-18(23)13-7-9-15(10-8-13)24-12-14(22)11-21-17-6-4-3-5-16(17)19-20-21/h3-10,14,22H,2,11-12H2,1H3
InChIKeyRSDZCMGWNPQCQD-UHFFFAOYSA-N
XLogP2.46
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one (CID 5295166) is 1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The InChIKey is RSDZCMGWNPQCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-2-18(23)13-7-9-15(10-8-13)24-12-14(22)11-21-17-6-4-3-5-16(17)19-20-21/h3-10,14,22H,2,11-12H2,1H3.
What are the key properties of 1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one has a molecular weight of 325.37 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one is sourced from PubChem (CID 5295166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).