1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole

C9H12N4 — CID 143179512

IUPAC1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole
SMILESC=C/C=C(\C=C/C)n1nnnc1C
InChIInChI=1S/C9H12N4/c1-4-6-9(7-5-2)13-8(3)10-11-12-13/h4-7H,1H2,2-3H3/b7-5-,9-6+
InChIKeyZDCFRDNOLUGOHE-XCZNYUDNSA-N
MW176.22 g/mol
LogP1.58
Rot. Bonds3

About 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole (PubChem CID 143179512) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole.

Molecular Properties

Compound Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole
PubChem CID143179512
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole
SMILESC=C/C=C(\C=C/C)n1nnnc1C
InChIInChI=1S/C9H12N4/c1-4-6-9(7-5-2)13-8(3)10-11-12-13/h4-7H,1H2,2-3H3/b7-5-,9-6+
InChIKeyZDCFRDNOLUGOHE-XCZNYUDNSA-N
XLogP1.58
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.58
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-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole?
The IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole (CID 143179512) is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole.
What is the SMILES notation for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole?
The canonical SMILES for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole is C=C/C=C(\C=C/C)n1nnnc1C.
What is the InChIKey of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole?
The InChIKey is ZDCFRDNOLUGOHE-XCZNYUDNSA-N. The full InChI is InChI=1S/C9H12N4/c1-4-6-9(7-5-2)13-8(3)10-11-12-13/h4-7H,1H2,2-3H3/b7-5-,9-6+.
What are the key properties of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole?
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole has a molecular weight of 176.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyltetrazole is sourced from PubChem (CID 143179512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).