1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid

C14H21N3O3 — CID 103574994

IUPAC1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid
SMILESCC(C)Cn1ncnc1CC1(C(=O)O)CCCCC1=O
InChIInChI=1S/C14H21N3O3/c1-10(2)8-17-12(15-9-16-17)7-14(13(19)20)6-4-3-5-11(14)18/h9-10H,3-8H2,1-2H3,(H,19,20)
InChIKeyFGYGRKPEAJCJRU-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.69
Rot. Bonds5

About 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid

1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid (PubChem CID 103574994) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid
PubChem CID103574994
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid
SMILESCC(C)Cn1ncnc1CC1(C(=O)O)CCCCC1=O
InChIInChI=1S/C14H21N3O3/c1-10(2)8-17-12(15-9-16-17)7-14(13(19)20)6-4-3-5-11(14)18/h9-10H,3-8H2,1-2H3,(H,19,20)
InChIKeyFGYGRKPEAJCJRU-UHFFFAOYSA-N
XLogP1.69
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid (CID 103574994) is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid is CC(C)Cn1ncnc1CC1(C(=O)O)CCCCC1=O.
What is the InChIKey of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is FGYGRKPEAJCJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2)8-17-12(15-9-16-17)7-14(13(19)20)6-4-3-5-11(14)18/h9-10H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid?
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 103574994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).