4-(2H-tetrazol-5-yl)butanal

C5H8N4O — CID 19844953

IUPAC4-(2H-tetrazol-5-yl)butanal
SMILESO=CCCCc1nn[nH]n1
InChIInChI=1S/C5H8N4O/c10-4-2-1-3-5-6-8-9-7-5/h4H,1-3H2,(H,6,7,8,9)
InChIKeyFKKXJSMXEJOFAZ-UHFFFAOYSA-N
MW140.15 g/mol
LogP-0.28
Rot. Bonds4

About 4-(2H-tetrazol-5-yl)butanal

4-(2H-tetrazol-5-yl)butanal (PubChem CID 19844953) has the molecular formula C5H8N4O and a molecular weight of 140.15 g/mol. Its IUPAC name is 4-(2H-tetrazol-5-yl)butanal.

Molecular Properties

Compound Name4-(2H-tetrazol-5-yl)butanal
PubChem CID19844953
Molecular FormulaC5H8N4O
Molecular Weight140.15 g/mol
Exact Mass140.07
IUPAC Name4-(2H-tetrazol-5-yl)butanal
SMILESO=CCCCc1nn[nH]n1
InChIInChI=1S/C5H8N4O/c10-4-2-1-3-5-6-8-9-7-5/h4H,1-3H2,(H,6,7,8,9)
InChIKeyFKKXJSMXEJOFAZ-UHFFFAOYSA-N
XLogP-0.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2H-tetrazol-5-yl)butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2H-tetrazol-5-yl)butanal?
The IUPAC name of 4-(2H-tetrazol-5-yl)butanal (CID 19844953) is 4-(2H-tetrazol-5-yl)butanal.
What is the SMILES notation for 4-(2H-tetrazol-5-yl)butanal?
The canonical SMILES for 4-(2H-tetrazol-5-yl)butanal is O=CCCCc1nn[nH]n1.
What is the InChIKey of 4-(2H-tetrazol-5-yl)butanal?
The InChIKey is FKKXJSMXEJOFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O/c10-4-2-1-3-5-6-8-9-7-5/h4H,1-3H2,(H,6,7,8,9).
What are the key properties of 4-(2H-tetrazol-5-yl)butanal?
4-(2H-tetrazol-5-yl)butanal has a molecular weight of 140.15 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-tetrazol-5-yl)butanal is sourced from PubChem (CID 19844953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).