1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid

C13H15N3O2 — CID 43652629

IUPAC1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1ccccc1C
InChIInChI=1S/C13H15N3O2/c1-3-6-11-14-12(13(17)18)15-16(11)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)
InChIKeyJWUTXLHZCZHBHV-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.23
Rot. Bonds4

About 1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid

1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652629) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652629
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1ccccc1C
InChIInChI=1S/C13H15N3O2/c1-3-6-11-14-12(13(17)18)15-16(11)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)
InChIKeyJWUTXLHZCZHBHV-UHFFFAOYSA-N
XLogP2.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652302
1-(2,5-dichloro-4-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 104727978
1-(2-methylphenyl)-3-phenyl-5-propyl-1,2,4-triazole
CID 71073515
1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652683
5-propyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652369
1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 62812225
1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652436
1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652600
1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 107800403
N-cyclohexyl-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
CID 42693173
5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107645779
N-(2-aminoethyl)-1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119385059

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (CID 43652629) is 1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is CCCc1nc(C(=O)O)nn1-c1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is JWUTXLHZCZHBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-6-11-14-12(13(17)18)15-16(11)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).