1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium

C7H10N3+ — CID 13327784

IUPAC1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium
SMILESC=CC[n+]1cnn(C=C)c1
InChIInChI=1S/C7H10N3/c1-3-5-9-6-8-10(4-2)7-9/h3-4,6-7H,1-2,5H2/q+1
InChIKeyUAGBNPVDPFIAIX-UHFFFAOYSA-N
MW136.18 g/mol
LogP0.46
Rot. Bonds3

About 1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium

1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium (PubChem CID 13327784) has the molecular formula C7H10N3+ and a molecular weight of 136.18 g/mol. Its IUPAC name is 1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium
PubChem CID13327784
Molecular FormulaC7H10N3+
Molecular Weight136.18 g/mol
Exact Mass136.09
IUPAC Name1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium
SMILESC=CC[n+]1cnn(C=C)c1
InChIInChI=1S/C7H10N3/c1-3-5-9-6-8-10(4-2)7-9/h3-4,6-7H,1-2,5H2/q+1
InChIKeyUAGBNPVDPFIAIX-UHFFFAOYSA-N
XLogP0.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.18
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium?
The IUPAC name of 1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium (CID 13327784) is 1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium?
The canonical SMILES for 1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium is C=CC[n+]1cnn(C=C)c1.
What is the InChIKey of 1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium?
The InChIKey is UAGBNPVDPFIAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N3/c1-3-5-9-6-8-10(4-2)7-9/h3-4,6-7H,1-2,5H2/q+1.
What are the key properties of 1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium?
1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium has a molecular weight of 136.18 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 13327784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).