1-prop-2-enyltriazole-4,5-dicarbaldehyde

C7H7N3O2 — CID 173463571

IUPAC1-prop-2-enyltriazole-4,5-dicarbaldehyde
SMILESC=CCn1nnc(C=O)c1C=O
InChIInChI=1S/C7H7N3O2/c1-2-3-10-7(5-12)6(4-11)8-9-10/h2,4-5H,1,3H2
InChIKeyQKTXSGQTMYPJBY-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.09
Rot. Bonds4

About 1-prop-2-enyltriazole-4,5-dicarbaldehyde

1-prop-2-enyltriazole-4,5-dicarbaldehyde (PubChem CID 173463571) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 1-prop-2-enyltriazole-4,5-dicarbaldehyde.

Molecular Properties

Compound Name1-prop-2-enyltriazole-4,5-dicarbaldehyde
PubChem CID173463571
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name1-prop-2-enyltriazole-4,5-dicarbaldehyde
SMILESC=CCn1nnc(C=O)c1C=O
InChIInChI=1S/C7H7N3O2/c1-2-3-10-7(5-12)6(4-11)8-9-10/h2,4-5H,1,3H2
InChIKeyQKTXSGQTMYPJBY-UHFFFAOYSA-N
XLogP0.09
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyltriazole-4,5-dicarbaldehyde?
The IUPAC name of 1-prop-2-enyltriazole-4,5-dicarbaldehyde (CID 173463571) is 1-prop-2-enyltriazole-4,5-dicarbaldehyde.
What is the SMILES notation for 1-prop-2-enyltriazole-4,5-dicarbaldehyde?
The canonical SMILES for 1-prop-2-enyltriazole-4,5-dicarbaldehyde is C=CCn1nnc(C=O)c1C=O.
What is the InChIKey of 1-prop-2-enyltriazole-4,5-dicarbaldehyde?
The InChIKey is QKTXSGQTMYPJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-2-3-10-7(5-12)6(4-11)8-9-10/h2,4-5H,1,3H2.
What are the key properties of 1-prop-2-enyltriazole-4,5-dicarbaldehyde?
1-prop-2-enyltriazole-4,5-dicarbaldehyde has a molecular weight of 165.15 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyltriazole-4,5-dicarbaldehyde is sourced from PubChem (CID 173463571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).