5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid

C17H15N3O4 — CID 53366312

IUPAC5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H15N3O4/c1-23-11-15-16(17(21)22)18-19-20(15)12-7-9-14(10-8-12)24-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,22)
InChIKeyMLWADWYGHGBGAC-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.90
Rot. Bonds6

About 5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid

5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid (PubChem CID 53366312) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
PubChem CID53366312
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H15N3O4/c1-23-11-15-16(17(21)22)18-19-20(15)12-7-9-14(10-8-12)24-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,22)
InChIKeyMLWADWYGHGBGAC-UHFFFAOYSA-N
XLogP2.90
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 82200952
1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 82201327
N-benzyl-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651847
1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335493
methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 94068970
5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201306
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493
1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 94940298
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 28811222
5-(methoxymethyl)-1-(4-methylphenyl)-N-propan-2-yltriazole-4-carboxamide
CID 16651675
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid (CID 53366312) is 5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is MLWADWYGHGBGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-23-11-15-16(17(21)22)18-19-20(15)12-7-9-14(10-8-12)24-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of 5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid?
5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 53366312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).