5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid

C11H16N6O2 — CID 107052608

IUPAC5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCn1cc(Cn2nnc(C(=O)O)c2C(C)(C)C)nn1
InChIInChI=1S/C11H16N6O2/c1-11(2,3)9-8(10(18)19)13-15-17(9)6-7-5-16(4)14-12-7/h5H,6H2,1-4H3,(H,18,19)
InChIKeyJXAMRGAVWMIZLI-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.45
Rot. Bonds3

About 5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid

5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 107052608) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID107052608
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCn1cc(Cn2nnc(C(=O)O)c2C(C)(C)C)nn1
InChIInChI=1S/C11H16N6O2/c1-11(2,3)9-8(10(18)19)13-15-17(9)6-7-5-16(4)14-12-7/h5H,6H2,1-4H3,(H,18,19)
InChIKeyJXAMRGAVWMIZLI-UHFFFAOYSA-N
XLogP0.45
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610
5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid
CID 62058969
5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052673
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid
CID 62059302
5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 55031458
1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid
CID 62058960
5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid
CID 62059141
5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 114496872
5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 102619730
methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 107052668
1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone
CID 130566901

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid (CID 107052608) is 5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid is Cn1cc(Cn2nnc(C(=O)O)c2C(C)(C)C)nn1.
What is the InChIKey of 5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is JXAMRGAVWMIZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2/c1-11(2,3)9-8(10(18)19)13-15-17(9)6-7-5-16(4)14-12-7/h5H,6H2,1-4H3,(H,18,19).
What are the key properties of 5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid?
5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 264.29 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 107052608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).