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

C9H15N3O — CID 134999485

IUPAC3-(1,2,4-triazol-1-yl)heptanal
SMILESCCCCC(CC=O)n1cncn1
InChIInChI=1S/C9H15N3O/c1-2-3-4-9(5-6-13)12-8-10-7-11-12/h6-9H,2-5H2,1H3
InChIKeyRTZQTZBOJRVOJY-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.60
Rot. Bonds6

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

3-(1,2,4-triazol-1-yl)heptanal (PubChem CID 134999485) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)heptanal.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)heptanal
PubChem CID134999485
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-(1,2,4-triazol-1-yl)heptanal
SMILESCCCCC(CC=O)n1cncn1
InChIInChI=1S/C9H15N3O/c1-2-3-4-9(5-6-13)12-8-10-7-11-12/h6-9H,2-5H2,1H3
InChIKeyRTZQTZBOJRVOJY-UHFFFAOYSA-N
XLogP1.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.60
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)heptanal?
The IUPAC name of 3-(1,2,4-triazol-1-yl)heptanal (CID 134999485) is 3-(1,2,4-triazol-1-yl)heptanal.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)heptanal?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)heptanal is CCCCC(CC=O)n1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)heptanal?
The InChIKey is RTZQTZBOJRVOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-2-3-4-9(5-6-13)12-8-10-7-11-12/h6-9H,2-5H2,1H3.
What are the key properties of 3-(1,2,4-triazol-1-yl)heptanal?
3-(1,2,4-triazol-1-yl)heptanal has a molecular weight of 181.24 g/mol, XLogP of 1.60, 6 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)heptanal is sourced from PubChem (CID 134999485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).