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

C16H13N3O3 — CID 82200952

IUPAC5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H13N3O3/c1-11-15(16(20)21)17-18-19(11)12-7-9-14(10-8-12)22-13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21)
InChIKeyKHHXLMMKBSFBNJ-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.07
Rot. Bonds4

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

5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid (PubChem CID 82200952) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
PubChem CID82200952
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H13N3O3/c1-11-15(16(20)21)17-18-19(11)12-7-9-14(10-8-12)22-13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21)
InChIKeyKHHXLMMKBSFBNJ-UHFFFAOYSA-N
XLogP3.07
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 53366312
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335493
1-(4-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 112821981
6-methyl-4-oxo-1-(4-phenoxyphenyl)pyridazine-3-carboxylic acid
CID 94962369
(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198197
1-(4-methoxyphenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide
CID 16649276
4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid
CID 107588961
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid (CID 82200952) is 5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is KHHXLMMKBSFBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-11-15(16(20)21)17-18-19(11)12-7-9-14(10-8-12)22-13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21).
What are the key properties of 5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid?
5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82200952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).