2-hydroxy-2-(3-propyltriazol-4-yl)propanal

C8H13N3O2 — CID 114685149

IUPAC2-hydroxy-2-(3-propyltriazol-4-yl)propanal
SMILESCCCn1nncc1C(C)(O)C=O
InChIInChI=1S/C8H13N3O2/c1-3-4-11-7(5-9-10-11)8(2,13)6-12/h5-6,13H,3-4H2,1-2H3
InChIKeyDVRGSDXWSCUOIG-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.09
Rot. Bonds4

About 2-hydroxy-2-(3-propyltriazol-4-yl)propanal

2-hydroxy-2-(3-propyltriazol-4-yl)propanal (PubChem CID 114685149) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-hydroxy-2-(3-propyltriazol-4-yl)propanal.

Molecular Properties

Compound Name2-hydroxy-2-(3-propyltriazol-4-yl)propanal
PubChem CID114685149
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-hydroxy-2-(3-propyltriazol-4-yl)propanal
SMILESCCCn1nncc1C(C)(O)C=O
InChIInChI=1S/C8H13N3O2/c1-3-4-11-7(5-9-10-11)8(2,13)6-12/h5-6,13H,3-4H2,1-2H3
InChIKeyDVRGSDXWSCUOIG-UHFFFAOYSA-N
XLogP0.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3-propyltriazol-4-yl)propanal?
The IUPAC name of 2-hydroxy-2-(3-propyltriazol-4-yl)propanal (CID 114685149) is 2-hydroxy-2-(3-propyltriazol-4-yl)propanal.
What is the SMILES notation for 2-hydroxy-2-(3-propyltriazol-4-yl)propanal?
The canonical SMILES for 2-hydroxy-2-(3-propyltriazol-4-yl)propanal is CCCn1nncc1C(C)(O)C=O.
What is the InChIKey of 2-hydroxy-2-(3-propyltriazol-4-yl)propanal?
The InChIKey is DVRGSDXWSCUOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-4-11-7(5-9-10-11)8(2,13)6-12/h5-6,13H,3-4H2,1-2H3.
What are the key properties of 2-hydroxy-2-(3-propyltriazol-4-yl)propanal?
2-hydroxy-2-(3-propyltriazol-4-yl)propanal has a molecular weight of 183.21 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3-propyltriazol-4-yl)propanal is sourced from PubChem (CID 114685149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).