1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid

C14H17N3O2 — CID 43652506

IUPAC1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(C)cc(-n2nc(C(=O)O)nc2C(C)C)c1
InChIInChI=1S/C14H17N3O2/c1-8(2)13-15-12(14(18)19)16-17(13)11-6-9(3)5-10(4)7-11/h5-8H,1-4H3,(H,18,19)
InChIKeyBUUKUILTGMUACW-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.71
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid

1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652506) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652506
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(C)cc(-n2nc(C(=O)O)nc2C(C)C)c1
InChIInChI=1S/C14H17N3O2/c1-8(2)13-15-12(14(18)19)16-17(13)11-6-9(3)5-10(4)7-11/h5-8H,1-4H3,(H,18,19)
InChIKeyBUUKUILTGMUACW-UHFFFAOYSA-N
XLogP2.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 107370172
1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652501
1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652586
1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652650
1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 107615440
1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 98019046
5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652529
5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid
CID 62874629
1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 82766112
(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953108
1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652270
2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]acetic acid
CID 82514135

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (CID 43652506) is 1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is Cc1cc(C)cc(-n2nc(C(=O)O)nc2C(C)C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is BUUKUILTGMUACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8(2)13-15-12(14(18)19)16-17(13)11-6-9(3)5-10(4)7-11/h5-8H,1-4H3,(H,18,19).
What are the key properties of 1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).