5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid

C15H25N3O2 — CID 64730544

IUPAC5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
SMILESCC1CC(C)CC(n2nnc(C(=O)O)c2C(C)(C)C)C1
InChIInChI=1S/C15H25N3O2/c1-9-6-10(2)8-11(7-9)18-13(15(3,4)5)12(14(19)20)16-17-18/h9-11H,6-8H2,1-5H3,(H,19,20)
InChIKeyNRUIRBSQKYAMJO-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.27
Rot. Bonds2

About 5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid

5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid (PubChem CID 64730544) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
PubChem CID64730544
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
SMILESCC1CC(C)CC(n2nnc(C(=O)O)c2C(C)(C)C)C1
InChIInChI=1S/C15H25N3O2/c1-9-6-10(2)8-11(7-9)18-13(15(3,4)5)12(14(19)20)16-17-18/h9-11H,6-8H2,1-5H3,(H,19,20)
InChIKeyNRUIRBSQKYAMJO-UHFFFAOYSA-N
XLogP3.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid (CID 64730544) is 5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid is CC1CC(C)CC(n2nnc(C(=O)O)c2C(C)(C)C)C1.
What is the InChIKey of 5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid?
The InChIKey is NRUIRBSQKYAMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-9-6-10(2)8-11(7-9)18-13(15(3,4)5)12(14(19)20)16-17-18/h9-11H,6-8H2,1-5H3,(H,19,20).
What are the key properties of 5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid is sourced from PubChem (CID 64730544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).