1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid

C8H13N3O3 — CID 141032274

IUPAC1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCCOCCn1cnc(C(=O)O)n1
InChIInChI=1S/C8H13N3O3/c1-2-4-14-5-3-11-6-9-7(10-11)8(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyDMQQTGNSIFGNQR-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.40
Rot. Bonds6

About 1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid

1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 141032274) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID141032274
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCCOCCn1cnc(C(=O)O)n1
InChIInChI=1S/C8H13N3O3/c1-2-4-14-5-3-11-6-9-7(10-11)8(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyDMQQTGNSIFGNQR-UHFFFAOYSA-N
XLogP0.40
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid (CID 141032274) is 1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid is CCCOCCn1cnc(C(=O)O)n1.
What is the InChIKey of 1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is DMQQTGNSIFGNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-2-4-14-5-3-11-6-9-7(10-11)8(12)13/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid?
1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 141032274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).