4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid

C11H15N5O2 — CID 136991848

IUPAC4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid
SMILESCn1nc(C(C)(C)C)nc1-c1nc[nH]c1C(=O)O
InChIInChI=1S/C11H15N5O2/c1-11(2,3)10-14-8(16(4)15-10)6-7(9(17)18)13-5-12-6/h5H,1-4H3,(H,12,13)(H,17,18)
InChIKeyZSJHPONPCCJZER-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.20
Rot. Bonds2

About 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid

4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 136991848) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid
PubChem CID136991848
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid
SMILESCn1nc(C(C)(C)C)nc1-c1nc[nH]c1C(=O)O
InChIInChI=1S/C11H15N5O2/c1-11(2,3)10-14-8(16(4)15-10)6-7(9(17)18)13-5-12-6/h5H,1-4H3,(H,12,13)(H,17,18)
InChIKeyZSJHPONPCCJZER-UHFFFAOYSA-N
XLogP1.20
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid (CID 136991848) is 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid is Cn1nc(C(C)(C)C)nc1-c1nc[nH]c1C(=O)O.
What is the InChIKey of 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is ZSJHPONPCCJZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-11(2,3)10-14-8(16(4)15-10)6-7(9(17)18)13-5-12-6/h5H,1-4H3,(H,12,13)(H,17,18).
What are the key properties of 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid?
4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 136991848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).