1-buta-1,3-dien-2-yltetrazole

C5H6N4 — CID 135300148

IUPAC1-buta-1,3-dien-2-yltetrazole
SMILESC=CC(=C)n1cnnn1
InChIInChI=1S/C5H6N4/c1-3-5(2)9-4-6-7-8-9/h3-4H,1-2H2
InChIKeyRNSCEWZSKJOKLE-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.33
Rot. Bonds2

About 1-buta-1,3-dien-2-yltetrazole

1-buta-1,3-dien-2-yltetrazole (PubChem CID 135300148) has the molecular formula C5H6N4 and a molecular weight of 122.13 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yltetrazole.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yltetrazole
PubChem CID135300148
Molecular FormulaC5H6N4
Molecular Weight122.13 g/mol
Exact Mass122.06
IUPAC Name1-buta-1,3-dien-2-yltetrazole
SMILESC=CC(=C)n1cnnn1
InChIInChI=1S/C5H6N4/c1-3-5(2)9-4-6-7-8-9/h3-4H,1-2H2
InChIKeyRNSCEWZSKJOKLE-UHFFFAOYSA-N
XLogP0.33
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yltetrazole?
The IUPAC name of 1-buta-1,3-dien-2-yltetrazole (CID 135300148) is 1-buta-1,3-dien-2-yltetrazole.
What is the SMILES notation for 1-buta-1,3-dien-2-yltetrazole?
The canonical SMILES for 1-buta-1,3-dien-2-yltetrazole is C=CC(=C)n1cnnn1.
What is the InChIKey of 1-buta-1,3-dien-2-yltetrazole?
The InChIKey is RNSCEWZSKJOKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4/c1-3-5(2)9-4-6-7-8-9/h3-4H,1-2H2.
What are the key properties of 1-buta-1,3-dien-2-yltetrazole?
1-buta-1,3-dien-2-yltetrazole has a molecular weight of 122.13 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yltetrazole is sourced from PubChem (CID 135300148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).