2-propan-2-yl-1,2,4-triazole-3-carboxylic acid

C6H9N3O2 — CID 58337020

IUPAC2-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)n1ncnc1C(=O)O
InChIInChI=1S/C6H9N3O2/c1-4(2)9-5(6(10)11)7-3-8-9/h3-4H,1-2H3,(H,10,11)
InChIKeyCYLFZZQRMJNPFV-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.56
Rot. Bonds2

About 2-propan-2-yl-1,2,4-triazole-3-carboxylic acid

2-propan-2-yl-1,2,4-triazole-3-carboxylic acid (PubChem CID 58337020) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 2-propan-2-yl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-1,2,4-triazole-3-carboxylic acid
PubChem CID58337020
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name2-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)n1ncnc1C(=O)O
InChIInChI=1S/C6H9N3O2/c1-4(2)9-5(6(10)11)7-3-8-9/h3-4H,1-2H3,(H,10,11)
InChIKeyCYLFZZQRMJNPFV-UHFFFAOYSA-N
XLogP0.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-propan-2-yl-1,2,4-triazole-3-carboxylic acid (CID 58337020) is 2-propan-2-yl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-1,2,4-triazole-3-carboxylic acid is CC(C)n1ncnc1C(=O)O.
What is the InChIKey of 2-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is CYLFZZQRMJNPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-4(2)9-5(6(10)11)7-3-8-9/h3-4H,1-2H3,(H,10,11).
What are the key properties of 2-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
2-propan-2-yl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 155.16 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 58337020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).