5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium

C7H13N4+ — CID 639037

IUPAC5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium
SMILESC/C=C/Cc1n(C)nn[n+]1C
InChIInChI=1S/C7H13N4/c1-4-5-6-7-10(2)8-9-11(7)3/h4-5H,6H2,1-3H3/q+1/b5-4+
InChIKeyNOFMFASOQMTDKY-SNAWJCMRSA-N
MW153.21 g/mol
LogP-0.24
Rot. Bonds2

About 5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium

5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium (PubChem CID 639037) has the molecular formula C7H13N4+ and a molecular weight of 153.21 g/mol. Its IUPAC name is 5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium.

Molecular Properties

Compound Name5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium
PubChem CID639037
Molecular FormulaC7H13N4+
Molecular Weight153.21 g/mol
Exact Mass153.11
IUPAC Name5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium
SMILESC/C=C/Cc1n(C)nn[n+]1C
InChIInChI=1S/C7H13N4/c1-4-5-6-7-10(2)8-9-11(7)3/h4-5H,6H2,1-3H3/q+1/b5-4+
InChIKeyNOFMFASOQMTDKY-SNAWJCMRSA-N
XLogP-0.24
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 5-0.24
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

5-allyl-1,4-dimethyl-1H-tetrazol-4-ium
CID 639034
1H-tetrazolium, 5-[(2E)-4,4-dimethyl-2-pentenyl]-1,4-dimethyl-
CID 639035
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-methyl-5-[(E)-prop-1-enyl]tetrazole
CID 57250139
(3Z,5Z)-N-methyl-1-(1-methyltetrazol-5-yl)hepta-3,5-dien-2-imine
CID 90196575
5-Cyclohepta-2,4,6-trien-1-yl-1-methyltetrazole
CID 135266073
5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyltetrazole
CID 143618645
5-Prop-2-enyl-1-propyltetrazole
CID 155151559
5-Cyclohexa-2,4-dien-1-yl-1-methyltetrazole
CID 175705469
5-[(E)-but-1-enyl]-1,4-dimethyltetrazol-1-ium
CID 93993027
1-But-3-enyl-5-methyltetrazole
CID 130637551

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium?
The IUPAC name of 5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium (CID 639037) is 5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium.
What is the SMILES notation for 5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium?
The canonical SMILES for 5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium is C/C=C/Cc1n(C)nn[n+]1C.
What is the InChIKey of 5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium?
The InChIKey is NOFMFASOQMTDKY-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13N4/c1-4-5-6-7-10(2)8-9-11(7)3/h4-5H,6H2,1-3H3/q+1/b5-4+.
What are the key properties of 5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium?
5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium has a molecular weight of 153.21 g/mol, XLogP of -0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enyl]-1,4-dimethyltetrazol-1-ium is sourced from PubChem (CID 639037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).