1-but-3-enyl-5-methyltetrazole

C6H10N4 — CID 130637551

IUPAC1-but-3-enyl-5-methyltetrazole
SMILESC=CCCn1nnnc1C
InChIInChI=1S/C6H10N4/c1-3-4-5-10-6(2)7-8-9-10/h3H,1,4-5H2,2H3
InChIKeyDPEURRKGRPYRPH-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.56
Rot. Bonds3

About 1-but-3-enyl-5-methyltetrazole

1-but-3-enyl-5-methyltetrazole (PubChem CID 130637551) has the molecular formula C6H10N4 and a molecular weight of 138.17 g/mol. Its IUPAC name is 1-but-3-enyl-5-methyltetrazole.

Molecular Properties

Compound Name1-but-3-enyl-5-methyltetrazole
PubChem CID130637551
Molecular FormulaC6H10N4
Molecular Weight138.17 g/mol
Exact Mass138.09
IUPAC Name1-but-3-enyl-5-methyltetrazole
SMILESC=CCCn1nnnc1C
InChIInChI=1S/C6H10N4/c1-3-4-5-10-6(2)7-8-9-10/h3H,1,4-5H2,2H3
InChIKeyDPEURRKGRPYRPH-UHFFFAOYSA-N
XLogP0.56
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-5-methyltetrazole?
The IUPAC name of 1-but-3-enyl-5-methyltetrazole (CID 130637551) is 1-but-3-enyl-5-methyltetrazole.
What is the SMILES notation for 1-but-3-enyl-5-methyltetrazole?
The canonical SMILES for 1-but-3-enyl-5-methyltetrazole is C=CCCn1nnnc1C.
What is the InChIKey of 1-but-3-enyl-5-methyltetrazole?
The InChIKey is DPEURRKGRPYRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4/c1-3-4-5-10-6(2)7-8-9-10/h3H,1,4-5H2,2H3.
What are the key properties of 1-but-3-enyl-5-methyltetrazole?
1-but-3-enyl-5-methyltetrazole has a molecular weight of 138.17 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-5-methyltetrazole is sourced from PubChem (CID 130637551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).