2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C10H11ClN4O2 — CID 115054997

IUPAC2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1nc2nc(C(=O)O)cc(Cl)n2n1
InChIInChI=1S/C10H11ClN4O2/c1-10(2,3)8-13-9-12-5(7(16)17)4-6(11)15(9)14-8/h4H,1-3H3,(H,16,17)
InChIKeyGSOZYLMMLUQGDQ-UHFFFAOYSA-N
MW254.68 g/mol
LogP1.77
Rot. Bonds1

About 2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 115054997) has the molecular formula C10H11ClN4O2 and a molecular weight of 254.68 g/mol. Its IUPAC name is 2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID115054997
Molecular FormulaC10H11ClN4O2
Molecular Weight254.68 g/mol
Exact Mass254.06
IUPAC Name2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1nc2nc(C(=O)O)cc(Cl)n2n1
InChIInChI=1S/C10H11ClN4O2/c1-10(2,3)8-13-9-12-5(7(16)17)4-6(11)15(9)14-8/h4H,1-3H3,(H,16,17)
InChIKeyGSOZYLMMLUQGDQ-UHFFFAOYSA-N
XLogP1.77
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 84679300
2-tert-butyl-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 82271525
7-chloro-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 82271527
7-piperidin-1-yl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 115055049
7-chloro-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 82271539
7-cyclopropyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 84683520
2-amino-7-methoxycarbonyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59461318
7-(4-bromophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 84609529
4-chloro-6-(2,2-dimethylpropyl)pyridine-2-carboxylic acid
CID 96602240
6-methoxy-4-methylpyridine-2,5-dicarboxylic acid
CID 91509956
2-tert-butyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82565620
2-ethyl-7-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 115055053

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 115054997) is 2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is CC(C)(C)c1nc2nc(C(=O)O)cc(Cl)n2n1.
What is the InChIKey of 2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is GSOZYLMMLUQGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2/c1-10(2,3)8-13-9-12-5(7(16)17)4-6(11)15(9)14-8/h4H,1-3H3,(H,16,17).
What are the key properties of 2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 254.68 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 115054997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).