[2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate

C18H17N3O3 — CID 14772197

IUPAC[2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate
SMILESCOc1cccc(-c2n[nH]c(-c3ccccc3COC(C)=O)n2)c1
InChIInChI=1S/C18H17N3O3/c1-12(22)24-11-14-6-3-4-9-16(14)18-19-17(20-21-18)13-7-5-8-15(10-13)23-2/h3-10H,11H2,1-2H3,(H,19,20,21)
InChIKeyZTMGUOTZGLOBSR-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.21
Rot. Bonds5

About [2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate

[2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate (PubChem CID 14772197) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate
PubChem CID14772197
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name[2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate
SMILESCOc1cccc(-c2n[nH]c(-c3ccccc3COC(C)=O)n2)c1
InChIInChI=1S/C18H17N3O3/c1-12(22)24-11-14-6-3-4-9-16(14)18-19-17(20-21-18)13-7-5-8-15(10-13)23-2/h3-10H,11H2,1-2H3,(H,19,20,21)
InChIKeyZTMGUOTZGLOBSR-UHFFFAOYSA-N
XLogP3.21
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-methoxyphenyl)-3-[3-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529464
[2-(3-methoxyphenyl)phenyl]methyl propanoate
CID 57074260
3-(3,4-dimethylphenyl)-5-[2-(methoxymethyl)phenyl]-1H-1,2,4-triazole
CID 20715188
5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine
CID 43826589
N-[2-[3-[3-[5-(2-acetamidophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl]acetamide
CID 118529738
[2-(3-methoxyphenyl)phenyl]methyl N,N-diethylcarbamate
CID 57278925
5-(4-methoxyphenyl)-3-[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529375
2-[2-(3-methoxyphenyl)phenyl]acetic acid
CID 2759556
5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole
CID 79601243
[2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine
CID 174693862
2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline
CID 71694720
5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride
CID 21180336

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate?
The IUPAC name of [2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate (CID 14772197) is [2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate?
The canonical SMILES for [2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate is COc1cccc(-c2n[nH]c(-c3ccccc3COC(C)=O)n2)c1.
What is the InChIKey of [2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate?
The InChIKey is ZTMGUOTZGLOBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12(22)24-11-14-6-3-4-9-16(14)18-19-17(20-21-18)13-7-5-8-15(10-13)23-2/h3-10H,11H2,1-2H3,(H,19,20,21).
What are the key properties of [2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate?
[2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate has a molecular weight of 323.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate is sourced from PubChem (CID 14772197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).