3-(1,2,4-triazol-1-yl)pentanal

C7H11N3O — CID 102404192

IUPAC3-(1,2,4-triazol-1-yl)pentanal
SMILESCCC(CC=O)n1cncn1
InChIInChI=1S/C7H11N3O/c1-2-7(3-4-11)10-6-8-5-9-10/h4-7H,2-3H2,1H3
InChIKeyDEVUDEOWKRVRBV-UHFFFAOYSA-N
MW153.19 g/mol
LogP0.82
Rot. Bonds4

About 3-(1,2,4-triazol-1-yl)pentanal

3-(1,2,4-triazol-1-yl)pentanal (PubChem CID 102404192) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)pentanal.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)pentanal
PubChem CID102404192
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name3-(1,2,4-triazol-1-yl)pentanal
SMILESCCC(CC=O)n1cncn1
InChIInChI=1S/C7H11N3O/c1-2-7(3-4-11)10-6-8-5-9-10/h4-7H,2-3H2,1H3
InChIKeyDEVUDEOWKRVRBV-UHFFFAOYSA-N
XLogP0.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)pentanal?
The IUPAC name of 3-(1,2,4-triazol-1-yl)pentanal (CID 102404192) is 3-(1,2,4-triazol-1-yl)pentanal.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)pentanal?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)pentanal is CCC(CC=O)n1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)pentanal?
The InChIKey is DEVUDEOWKRVRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-2-7(3-4-11)10-6-8-5-9-10/h4-7H,2-3H2,1H3.
What are the key properties of 3-(1,2,4-triazol-1-yl)pentanal?
3-(1,2,4-triazol-1-yl)pentanal has a molecular weight of 153.19 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)pentanal is sourced from PubChem (CID 102404192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).