[3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate

C18H17N3O3 — CID 58066581

IUPAC[3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(C)cc(OC(C)=O)c2)cc1
InChIInChI=1S/C18H17N3O3/c1-11-8-14(10-16(9-11)24-12(2)22)18-17(19-21-20-18)13-4-6-15(23-3)7-5-13/h4-10H,1-3H3,(H,19,20,21)
InChIKeyRDRCEEXZPJTGEJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.38
Rot. Bonds4

About [3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate

[3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate (PubChem CID 58066581) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is [3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate.

Molecular Properties

Compound Name[3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate
PubChem CID58066581
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name[3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(C)cc(OC(C)=O)c2)cc1
InChIInChI=1S/C18H17N3O3/c1-11-8-14(10-16(9-11)24-12(2)22)18-17(19-21-20-18)13-4-6-15(23-3)7-5-13/h4-10H,1-3H3,(H,19,20,21)
InChIKeyRDRCEEXZPJTGEJ-UHFFFAOYSA-N
XLogP3.38
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate?
The IUPAC name of [3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate (CID 58066581) is [3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate.
What is the SMILES notation for [3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate?
The canonical SMILES for [3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate is COc1ccc(-c2n[nH]nc2-c2cc(C)cc(OC(C)=O)c2)cc1.
What is the InChIKey of [3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate?
The InChIKey is RDRCEEXZPJTGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-8-14(10-16(9-11)24-12(2)22)18-17(19-21-20-18)13-4-6-15(23-3)7-5-13/h4-10H,1-3H3,(H,19,20,21).
What are the key properties of [3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate?
[3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate has a molecular weight of 323.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate is sourced from PubChem (CID 58066581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).