2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid

C17H15N3O2 — CID 82198087

IUPAC2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid
SMILESCc1cccc(-n2nnc(CC(=O)O)c2-c2ccccc2)c1
InChIInChI=1S/C17H15N3O2/c1-12-6-5-9-14(10-12)20-17(13-7-3-2-4-8-13)15(18-19-20)11-16(21)22/h2-10H,11H2,1H3,(H,21,22)
InChIKeyYPDLKINIOMYZEH-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.87
Rot. Bonds4

About 2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid

2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid (PubChem CID 82198087) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid
PubChem CID82198087
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid
SMILESCc1cccc(-n2nnc(CC(=O)O)c2-c2ccccc2)c1
InChIInChI=1S/C17H15N3O2/c1-12-6-5-9-14(10-12)20-17(13-7-3-2-4-8-13)15(18-19-20)11-16(21)22/h2-10H,11H2,1H3,(H,21,22)
InChIKeyYPDLKINIOMYZEH-UHFFFAOYSA-N
XLogP2.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid
CID 82221408
4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole
CID 56769786
3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid
CID 82198090
[5-(4-methoxyphenyl)-1-(3-methylphenyl)triazol-4-yl]methanol
CID 56769366
[5-(3-chlorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanol
CID 56769387
N-(3-methylphenyl)-1,5-diphenyltriazole-4-carboxamide
CID 16651444
2-(5-phenyl-1-propyltriazol-4-yl)acetic acid
CID 82205190
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
[5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
CID 82198084
2-[2-(3-methylphenyl)tetrazol-5-yl]acetic acid
CID 82285362
[1-(3-methoxyphenyl)-5-(4-methylphenyl)triazol-4-yl]methanol
CID 56769452
2-[1-(2-hydroxyethyl)-5-phenyltriazol-4-yl]acetic acid
CID 82210158

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid (CID 82198087) is 2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid is Cc1cccc(-n2nnc(CC(=O)O)c2-c2ccccc2)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid?
The InChIKey is YPDLKINIOMYZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-12-6-5-9-14(10-12)20-17(13-7-3-2-4-8-13)15(18-19-20)11-16(21)22/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of 2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid?
2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid has a molecular weight of 293.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid is sourced from PubChem (CID 82198087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).