5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid

C15H17N3O2 — CID 82202481

IUPAC5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1ccccc1Cn1nnc(C(=O)O)c1C1CCC1
InChIInChI=1S/C15H17N3O2/c1-10-5-2-3-6-12(10)9-18-14(11-7-4-8-11)13(15(19)20)16-17-18/h2-3,5-6,11H,4,7-9H2,1H3,(H,19,20)
InChIKeyVFWOOTDILGQWPY-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.60
Rot. Bonds4

About 5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid

5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 82202481) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
PubChem CID82202481
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1ccccc1Cn1nnc(C(=O)O)c1C1CCC1
InChIInChI=1S/C15H17N3O2/c1-10-5-2-3-6-12(10)9-18-14(11-7-4-8-11)13(15(19)20)16-17-18/h2-3,5-6,11H,4,7-9H2,1H3,(H,19,20)
InChIKeyVFWOOTDILGQWPY-UHFFFAOYSA-N
XLogP2.60
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 55029564
5-cyclopropyl-1-[2-(2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 62055783
5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94935426
1-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 103049539
1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62055610
5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
CID 82202306
1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid
CID 94946416
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid
CID 62055273
1-[(2-bromo-5-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62054597
5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid
CID 165486533
1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62056338

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid (CID 82202481) is 5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid is Cc1ccccc1Cn1nnc(C(=O)O)c1C1CCC1.
What is the InChIKey of 5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is VFWOOTDILGQWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-5-2-3-6-12(10)9-18-14(11-7-4-8-11)13(15(19)20)16-17-18/h2-3,5-6,11H,4,7-9H2,1H3,(H,19,20).
What are the key properties of 5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid?
5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82202481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).