5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid

C15H17N3O2 — CID 43652462

IUPAC5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1ccc(-n2nc(C(=O)O)nc2C2CC2)cc1
InChIInChI=1S/C15H17N3O2/c1-9(2)10-5-7-12(8-6-10)18-14(11-3-4-11)16-13(17-18)15(19)20/h5-9,11H,3-4H2,1-2H3,(H,19,20)
InChIKeyCLLJMXCQXXSPHT-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.97
Rot. Bonds4

About 5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid

5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652462) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID43652462
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1ccc(-n2nc(C(=O)O)nc2C2CC2)cc1
InChIInChI=1S/C15H17N3O2/c1-9(2)10-5-7-12(8-6-10)18-14(11-3-4-11)16-13(17-18)15(19)20/h5-9,11H,3-4H2,1-2H3,(H,19,20)
InChIKeyCLLJMXCQXXSPHT-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diphenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 735580
5-Phenyl-1-(p-tolyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 900933
5-Methyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 22064626
Methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
CID 54753097
Methyl 5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56658057
Methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56661570
Methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate
CID 56661571
Methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
CID 56664985
Methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56664986
Methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
CID 56668424
Methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56668426
5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid
CID 3516650

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 43652462) is 5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid is CC(C)c1ccc(-n2nc(C(=O)O)nc2C2CC2)cc1.
What is the InChIKey of 5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is CLLJMXCQXXSPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-9(2)10-5-7-12(8-6-10)18-14(11-3-4-11)16-13(17-18)15(19)20/h5-9,11H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid?
5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).