[3-(4-methoxyphenyl)triazol-4-yl]methyl acetate

C12H13N3O3 — CID 11160955

IUPAC[3-(4-methoxyphenyl)triazol-4-yl]methyl acetate
SMILESCOc1ccc(-n2nncc2COC(C)=O)cc1
InChIInChI=1S/C12H13N3O3/c1-9(16)18-8-11-7-13-14-15(11)10-3-5-12(17-2)6-4-10/h3-7H,8H2,1-2H3
InChIKeyFJGGNRBIWKDTDE-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.34
Rot. Bonds4

About [3-(4-methoxyphenyl)triazol-4-yl]methyl acetate

[3-(4-methoxyphenyl)triazol-4-yl]methyl acetate (PubChem CID 11160955) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)triazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)triazol-4-yl]methyl acetate
PubChem CID11160955
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name[3-(4-methoxyphenyl)triazol-4-yl]methyl acetate
SMILESCOc1ccc(-n2nncc2COC(C)=O)cc1
InChIInChI=1S/C12H13N3O3/c1-9(16)18-8-11-7-13-14-15(11)10-3-5-12(17-2)6-4-10/h3-7H,8H2,1-2H3
InChIKeyFJGGNRBIWKDTDE-UHFFFAOYSA-N
XLogP1.34
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyphenyl)triazol-4-yl]methyl acetate
CID 11413946
1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one
CID 117167208
methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate
CID 82222531
2-[2-(4-methoxyphenyl)pyrazol-3-yl]acetamide
CID 67052553
1-(3-methoxyphenyl)-3-(3-phenyltriazol-4-yl)propan-1-one
CID 46890426
1-[1-(4-methoxyphenyl)tetrazol-5-yl]propan-2-one
CID 166338434
4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid
CID 82222512
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
4-methoxy-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 117233112
ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
CID 170872121
2-[5-methoxy-1-(4-methoxyphenyl)pyrazol-4-yl]acetic acid
CID 115069138
4-[5-(methylaminomethyl)triazol-1-yl]phenol
CID 117167374

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)triazol-4-yl]methyl acetate?
The IUPAC name of [3-(4-methoxyphenyl)triazol-4-yl]methyl acetate (CID 11160955) is [3-(4-methoxyphenyl)triazol-4-yl]methyl acetate.
What is the SMILES notation for [3-(4-methoxyphenyl)triazol-4-yl]methyl acetate?
The canonical SMILES for [3-(4-methoxyphenyl)triazol-4-yl]methyl acetate is COc1ccc(-n2nncc2COC(C)=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)triazol-4-yl]methyl acetate?
The InChIKey is FJGGNRBIWKDTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-9(16)18-8-11-7-13-14-15(11)10-3-5-12(17-2)6-4-10/h3-7H,8H2,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)triazol-4-yl]methyl acetate?
[3-(4-methoxyphenyl)triazol-4-yl]methyl acetate has a molecular weight of 247.25 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)triazol-4-yl]methyl acetate is sourced from PubChem (CID 11160955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).