ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid

C12H15N3O2 — CID 144636542

IUPACethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC.Cc1ccc(-n2cnc(C(=O)O)n2)cc1
InChIInChI=1S/C10H9N3O2.C2H6/c1-7-2-4-8(5-3-7)13-6-11-9(12-13)10(14)15;1-2/h2-6H,1H3,(H,14,15);1-2H3
InChIKeyLYTYULXVKKHJST-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.30
Rot. Bonds2

About ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid

ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 144636542) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Nameethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID144636542
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Nameethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC.Cc1ccc(-n2cnc(C(=O)O)n2)cc1
InChIInChI=1S/C10H9N3O2.C2H6/c1-7-2-4-8(5-3-7)13-6-11-9(12-13)10(14)15;1-2/h2-6H,1H3,(H,14,15);1-2H3
InChIKeyLYTYULXVKKHJST-UHFFFAOYSA-N
XLogP2.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 144636542) is ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid is CC.Cc1ccc(-n2cnc(C(=O)O)n2)cc1.
What is the InChIKey of ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is LYTYULXVKKHJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2.C2H6/c1-7-2-4-8(5-3-7)13-6-11-9(12-13)10(14)15;1-2/h2-6H,1H3,(H,14,15);1-2H3.
What are the key properties of ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 144636542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).