1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole

C9H14N4 — CID 163498742

IUPAC1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole
SMILESCC/C=C\C=C(/C)n1nnnc1C
InChIInChI=1S/C9H14N4/c1-4-5-6-7-8(2)13-9(3)10-11-12-13/h5-7H,4H2,1-3H3/b6-5-,8-7+
InChIKeyCSXLNIQSKXTSFE-IGTJQSIKSA-N
MW178.24 g/mol
LogP1.81
Rot. Bonds3

About 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole

1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole (PubChem CID 163498742) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole
PubChem CID163498742
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole
SMILESCC/C=C\C=C(/C)n1nnnc1C
InChIInChI=1S/C9H14N4/c1-4-5-6-7-8(2)13-9(3)10-11-12-13/h5-7H,4H2,1-3H3/b6-5-,8-7+
InChIKeyCSXLNIQSKXTSFE-IGTJQSIKSA-N
XLogP1.81
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.81
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-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole (CID 163498742) is 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole is CC/C=C\C=C(/C)n1nnnc1C.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole?
The InChIKey is CSXLNIQSKXTSFE-IGTJQSIKSA-N. The full InChI is InChI=1S/C9H14N4/c1-4-5-6-7-8(2)13-9(3)10-11-12-13/h5-7H,4H2,1-3H3/b6-5-,8-7+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole?
1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole has a molecular weight of 178.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyltetrazole is sourced from PubChem (CID 163498742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).