1,4-dimethyl-5-prop-2-enyltetrazol-1-ium

C6H11N4+ — CID 639034

IUPAC1,4-dimethyl-5-prop-2-enyltetrazol-1-ium
SMILESC=CCc1n(C)nn[n+]1C
InChIInChI=1S/C6H11N4/c1-4-5-6-9(2)7-8-10(6)3/h4H,1,5H2,2-3H3/q+1
InChIKeyJPGLGPNXCISAAT-UHFFFAOYSA-N
MW139.18 g/mol
LogP-0.63
Rot. Bonds2

About 1,4-dimethyl-5-prop-2-enyltetrazol-1-ium

1,4-dimethyl-5-prop-2-enyltetrazol-1-ium (PubChem CID 639034) has the molecular formula C6H11N4+ and a molecular weight of 139.18 g/mol. Its IUPAC name is 1,4-dimethyl-5-prop-2-enyltetrazol-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-5-prop-2-enyltetrazol-1-ium
PubChem CID639034
Molecular FormulaC6H11N4+
Molecular Weight139.18 g/mol
Exact Mass139.10
IUPAC Name1,4-dimethyl-5-prop-2-enyltetrazol-1-ium
SMILESC=CCc1n(C)nn[n+]1C
InChIInChI=1S/C6H11N4/c1-4-5-6-9(2)7-8-10(6)3/h4H,1,5H2,2-3H3/q+1
InChIKeyJPGLGPNXCISAAT-UHFFFAOYSA-N
XLogP-0.63
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1H-tetrazolium, 5-[(2E)-4,4-dimethyl-2-pentenyl]-1,4-dimethyl-
CID 639035
1H-tetrazolium, 5-[(2E)-2-butenyl]-1,4-dimethyl-
CID 639037
1-Methyl-5-(prop-2-en-1-yl)-1h-1,2,3,4-tetrazole
CID 53975158
5-[(E)-but-2-enyl]-1-methyltetrazole
CID 56610541
1-(1-Methyltetrazol-5-yl)prop-2-ene-1-thiol
CID 57002566
1-methyl-5-[(E)-prop-1-enyl]tetrazole
CID 57250139
5-methyl-1-[(Z)-prop-1-enyl]tetrazole
CID 57931087
1,5-Bis(prop-2-enyl)tetrazole
CID 66993003
ethane;5-methyl-1-[(Z)-prop-1-enyl]tetrazole
CID 90957016
1-Methyl-5-penta-1,3-dien-3-yltetrazole
CID 123291251
5-Prop-2-enyl-1-propyltetrazole
CID 155151559
5-[(E)-but-1-enyl]-1,4-dimethyltetrazol-1-ium
CID 93993027

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-prop-2-enyltetrazol-1-ium?
The IUPAC name of 1,4-dimethyl-5-prop-2-enyltetrazol-1-ium (CID 639034) is 1,4-dimethyl-5-prop-2-enyltetrazol-1-ium.
What is the SMILES notation for 1,4-dimethyl-5-prop-2-enyltetrazol-1-ium?
The canonical SMILES for 1,4-dimethyl-5-prop-2-enyltetrazol-1-ium is C=CCc1n(C)nn[n+]1C.
What is the InChIKey of 1,4-dimethyl-5-prop-2-enyltetrazol-1-ium?
The InChIKey is JPGLGPNXCISAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N4/c1-4-5-6-9(2)7-8-10(6)3/h4H,1,5H2,2-3H3/q+1.
What are the key properties of 1,4-dimethyl-5-prop-2-enyltetrazol-1-ium?
1,4-dimethyl-5-prop-2-enyltetrazol-1-ium has a molecular weight of 139.18 g/mol, XLogP of -0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-prop-2-enyltetrazol-1-ium is sourced from PubChem (CID 639034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).