3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal

C9H11N3O2 — CID 129023893

IUPAC3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal
SMILESCn1cc(C2CC2C(=O)CC=O)nn1
InChIInChI=1S/C9H11N3O2/c1-12-5-8(10-11-12)6-4-7(6)9(14)2-3-13/h3,5-7H,2,4H2,1H3
InChIKeyRGGMKOZANAADSR-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.08
Rot. Bonds4

About 3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal

3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal (PubChem CID 129023893) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal.

Molecular Properties

Compound Name3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal
PubChem CID129023893
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal
SMILESCn1cc(C2CC2C(=O)CC=O)nn1
InChIInChI=1S/C9H11N3O2/c1-12-5-8(10-11-12)6-4-7(6)9(14)2-3-13/h3,5-7H,2,4H2,1H3
InChIKeyRGGMKOZANAADSR-UHFFFAOYSA-N
XLogP0.08
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal?
The IUPAC name of 3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal (CID 129023893) is 3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal.
What is the SMILES notation for 3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal?
The canonical SMILES for 3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal is Cn1cc(C2CC2C(=O)CC=O)nn1.
What is the InChIKey of 3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal?
The InChIKey is RGGMKOZANAADSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-12-5-8(10-11-12)6-4-7(6)9(14)2-3-13/h3,5-7H,2,4H2,1H3.
What are the key properties of 3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal?
3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal has a molecular weight of 193.21 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal is sourced from PubChem (CID 129023893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).