2-propyltetrazole-5-carbaldehyde

C5H8N4O — CID 84648502

IUPAC2-propyltetrazole-5-carbaldehyde
SMILESCCCn1nnc(C=O)n1
InChIInChI=1S/C5H8N4O/c1-2-3-9-7-5(4-10)6-8-9/h4H,2-3H2,1H3
InChIKeyCJWNPBMBQHDZFL-UHFFFAOYSA-N
MW140.15 g/mol
LogP-0.10
Rot. Bonds3

About 2-propyltetrazole-5-carbaldehyde

2-propyltetrazole-5-carbaldehyde (PubChem CID 84648502) has the molecular formula C5H8N4O and a molecular weight of 140.15 g/mol. Its IUPAC name is 2-propyltetrazole-5-carbaldehyde.

Molecular Properties

Compound Name2-propyltetrazole-5-carbaldehyde
PubChem CID84648502
Molecular FormulaC5H8N4O
Molecular Weight140.15 g/mol
Exact Mass140.07
IUPAC Name2-propyltetrazole-5-carbaldehyde
SMILESCCCn1nnc(C=O)n1
InChIInChI=1S/C5H8N4O/c1-2-3-9-7-5(4-10)6-8-9/h4H,2-3H2,1H3
InChIKeyCJWNPBMBQHDZFL-UHFFFAOYSA-N
XLogP-0.10
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.15
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
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-propyltetrazole-5-carbaldehyde?
The IUPAC name of 2-propyltetrazole-5-carbaldehyde (CID 84648502) is 2-propyltetrazole-5-carbaldehyde.
What is the SMILES notation for 2-propyltetrazole-5-carbaldehyde?
The canonical SMILES for 2-propyltetrazole-5-carbaldehyde is CCCn1nnc(C=O)n1.
What is the InChIKey of 2-propyltetrazole-5-carbaldehyde?
The InChIKey is CJWNPBMBQHDZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O/c1-2-3-9-7-5(4-10)6-8-9/h4H,2-3H2,1H3.
What are the key properties of 2-propyltetrazole-5-carbaldehyde?
2-propyltetrazole-5-carbaldehyde has a molecular weight of 140.15 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyltetrazole-5-carbaldehyde is sourced from PubChem (CID 84648502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).