2-pentyltetrazole-5-carbaldehyde

C7H12N4O — CID 87692079

IUPAC2-pentyltetrazole-5-carbaldehyde
SMILESCCCCCn1nnc(C=O)n1
InChIInChI=1S/C7H12N4O/c1-2-3-4-5-11-9-7(6-12)8-10-11/h6H,2-5H2,1H3
InChIKeyRZSORHCLBJSRDA-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.68
Rot. Bonds5

About 2-pentyltetrazole-5-carbaldehyde

2-pentyltetrazole-5-carbaldehyde (PubChem CID 87692079) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-pentyltetrazole-5-carbaldehyde.

Molecular Properties

Compound Name2-pentyltetrazole-5-carbaldehyde
PubChem CID87692079
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name2-pentyltetrazole-5-carbaldehyde
SMILESCCCCCn1nnc(C=O)n1
InChIInChI=1S/C7H12N4O/c1-2-3-4-5-11-9-7(6-12)8-10-11/h6H,2-5H2,1H3
InChIKeyRZSORHCLBJSRDA-UHFFFAOYSA-N
XLogP0.68
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-pentyltetrazole-5-carbaldehyde 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 2-pentyltetrazole-5-carbaldehyde?
The IUPAC name of 2-pentyltetrazole-5-carbaldehyde (CID 87692079) is 2-pentyltetrazole-5-carbaldehyde.
What is the SMILES notation for 2-pentyltetrazole-5-carbaldehyde?
The canonical SMILES for 2-pentyltetrazole-5-carbaldehyde is CCCCCn1nnc(C=O)n1.
What is the InChIKey of 2-pentyltetrazole-5-carbaldehyde?
The InChIKey is RZSORHCLBJSRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-2-3-4-5-11-9-7(6-12)8-10-11/h6H,2-5H2,1H3.
What are the key properties of 2-pentyltetrazole-5-carbaldehyde?
2-pentyltetrazole-5-carbaldehyde has a molecular weight of 168.20 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyltetrazole-5-carbaldehyde is sourced from PubChem (CID 87692079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).