4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde

C7H11N3O3 — CID 174422431

IUPAC4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde
SMILESCCCOc1nn(C=O)c(=O)n1C
InChIInChI=1S/C7H11N3O3/c1-3-4-13-6-8-10(5-11)7(12)9(6)2/h5H,3-4H2,1-2H3
InChIKeyYTEFUWIJQHWFAO-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.59
Rot. Bonds4

About 4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde

4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde (PubChem CID 174422431) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde.

Molecular Properties

Compound Name4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde
PubChem CID174422431
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde
SMILESCCCOc1nn(C=O)c(=O)n1C
InChIInChI=1S/C7H11N3O3/c1-3-4-13-6-8-10(5-11)7(12)9(6)2/h5H,3-4H2,1-2H3
InChIKeyYTEFUWIJQHWFAO-UHFFFAOYSA-N
XLogP-0.59
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde?
The IUPAC name of 4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde (CID 174422431) is 4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde.
What is the SMILES notation for 4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde?
The canonical SMILES for 4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde is CCCOc1nn(C=O)c(=O)n1C.
What is the InChIKey of 4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde?
The InChIKey is YTEFUWIJQHWFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-3-4-13-6-8-10(5-11)7(12)9(6)2/h5H,3-4H2,1-2H3.
What are the key properties of 4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde?
4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde has a molecular weight of 185.18 g/mol, XLogP of -0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbaldehyde is sourced from PubChem (CID 174422431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).