5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid

C16H13N3O3 — CID 82201306

IUPAC5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(O)cc2)c1Cc1ccccc1
InChIInChI=1S/C16H13N3O3/c20-13-8-6-12(7-9-13)19-14(15(16(21)22)17-18-19)10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H,21,22)
InChIKeyZRLVMDYOIIJFBL-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.26
Rot. Bonds4

About 5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid

5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid (PubChem CID 82201306) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
PubChem CID82201306
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(O)cc2)c1Cc1ccccc1
InChIInChI=1S/C16H13N3O3/c20-13-8-6-12(7-9-13)19-14(15(16(21)22)17-18-19)10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H,21,22)
InChIKeyZRLVMDYOIIJFBL-UHFFFAOYSA-N
XLogP2.26
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
4-[5-benzyl-4-(hydroxymethyl)triazol-1-yl]phenol
CID 82194898
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493
5-benzyl-1-bromotriazole-4-carboxylic acid
CID 156756339
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 53366312
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid
CID 82202358
5-(furan-2-yl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201232
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid (CID 82201306) is 5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccc(O)cc2)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid?
The InChIKey is ZRLVMDYOIIJFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-13-8-6-12(7-9-13)19-14(15(16(21)22)17-18-19)10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H,21,22).
What are the key properties of 5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid?
5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).