5-propyl-2H-triazole-4-carboxylic acid

C6H9N3O2 — CID 62055661

IUPAC5-propyl-2H-triazole-4-carboxylic acid
SMILESCCCc1n[nH]nc1C(=O)O
InChIInChI=1S/C6H9N3O2/c1-2-3-4-5(6(10)11)8-9-7-4/h2-3H2,1H3,(H,10,11)(H,7,8,9)
InChIKeyRWCJJYJUCVCJIU-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.46
Rot. Bonds3

About 5-propyl-2H-triazole-4-carboxylic acid

5-propyl-2H-triazole-4-carboxylic acid (PubChem CID 62055661) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 5-propyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propyl-2H-triazole-4-carboxylic acid
PubChem CID62055661
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name5-propyl-2H-triazole-4-carboxylic acid
SMILESCCCc1n[nH]nc1C(=O)O
InChIInChI=1S/C6H9N3O2/c1-2-3-4-5(6(10)11)8-9-7-4/h2-3H2,1H3,(H,10,11)(H,7,8,9)
InChIKeyRWCJJYJUCVCJIU-UHFFFAOYSA-N
XLogP0.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-propyl-2H-triazole-4-carboxylic acid (CID 62055661) is 5-propyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-propyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-propyl-2H-triazole-4-carboxylic acid is CCCc1n[nH]nc1C(=O)O.
What is the InChIKey of 5-propyl-2H-triazole-4-carboxylic acid?
The InChIKey is RWCJJYJUCVCJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-2-3-4-5(6(10)11)8-9-7-4/h2-3H2,1H3,(H,10,11)(H,7,8,9).
What are the key properties of 5-propyl-2H-triazole-4-carboxylic acid?
5-propyl-2H-triazole-4-carboxylic acid has a molecular weight of 155.16 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 62055661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).