[[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate

C15H19N3O3 — CID 150778733

IUPAC[[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate
SMILESCC(=O)OC(c1ccccc1)n1nc(C(C)(C)O)nc1C
InChIInChI=1S/C15H19N3O3/c1-10-16-14(15(3,4)20)17-18(10)13(21-11(2)19)12-8-6-5-7-9-12/h5-9,13,20H,1-4H3
InChIKeyKBKOZISCDFOZSP-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.92
Rot. Bonds4

About [[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate

[[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate (PubChem CID 150778733) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is [[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate.

Molecular Properties

Compound Name[[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate
PubChem CID150778733
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name[[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate
SMILESCC(=O)OC(c1ccccc1)n1nc(C(C)(C)O)nc1C
InChIInChI=1S/C15H19N3O3/c1-10-16-14(15(3,4)20)17-18(10)13(21-11(2)19)12-8-6-5-7-9-12/h5-9,13,20H,1-4H3
InChIKeyKBKOZISCDFOZSP-UHFFFAOYSA-N
XLogP1.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate
CID 10946346
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate
CID 134934696
[1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate
CID 3721873
[benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate
CID 3791886
benzhydryl acetate;hydrazine
CID 122610283
[(7-methyl-2-oxo-3H-indol-1-yl)-phenylmethyl] acetate
CID 44668531
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropyl] acetate
CID 70164650
(2R)-3-hydroxy-3-methyl-2-phenylbutanoic acid
CID 10559714
tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate
CID 10716955
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597

Frequently Asked Questions

What is the IUPAC name of [[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate?
The IUPAC name of [[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate (CID 150778733) is [[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate.
What is the SMILES notation for [[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate?
The canonical SMILES for [[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate is CC(=O)OC(c1ccccc1)n1nc(C(C)(C)O)nc1C.
What is the InChIKey of [[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate?
The InChIKey is KBKOZISCDFOZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10-16-14(15(3,4)20)17-18(10)13(21-11(2)19)12-8-6-5-7-9-12/h5-9,13,20H,1-4H3.
What are the key properties of [[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate?
[[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate has a molecular weight of 289.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate is sourced from PubChem (CID 150778733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).