5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole

C8H12N4 — CID 143618645

IUPAC5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole
SMILESC/C=C\C(=C/C)c1nnnn1C
InChIInChI=1S/C8H12N4/c1-4-6-7(5-2)8-9-10-11-12(8)3/h4-6H,1-3H3/b6-4-,7-5+
InChIKeyYFVRUPCFGMSGDR-XGXWUAJZSA-N
MW164.21 g/mol
LogP1.19
Rot. Bonds2

About 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole

5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole (PubChem CID 143618645) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole
PubChem CID143618645
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole
SMILESC/C=C\C(=C/C)c1nnnn1C
InChIInChI=1S/C8H12N4/c1-4-6-7(5-2)8-9-10-11-12(8)3/h4-6H,1-3H3/b6-4-,7-5+
InChIKeyYFVRUPCFGMSGDR-XGXWUAJZSA-N
XLogP1.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.19
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 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole?
The IUPAC name of 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole (CID 143618645) is 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole.
What is the SMILES notation for 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole?
The canonical SMILES for 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole is C/C=C\C(=C/C)c1nnnn1C.
What is the InChIKey of 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole?
The InChIKey is YFVRUPCFGMSGDR-XGXWUAJZSA-N. The full InChI is InChI=1S/C8H12N4/c1-4-6-7(5-2)8-9-10-11-12(8)3/h4-6H,1-3H3/b6-4-,7-5+.
What are the key properties of 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole?
5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole has a molecular weight of 164.21 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole is sourced from PubChem (CID 143618645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).