hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium

C10H13N4+ — CID 91145326

IUPAChepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium
SMILESC=CC=CC=C(C)[N+](=C)c1ncn[nH]1
InChIInChI=1S/C10H13N4/c1-4-5-6-7-9(2)14(3)10-11-8-12-13-10/h4-8H,1,3H2,2H3,(H,11,12,13)/q+1
InChIKeyKIODGXVWXARSBM-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.80
Rot. Bonds4

About hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium

hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium (PubChem CID 91145326) has the molecular formula C10H13N4+ and a molecular weight of 189.24 g/mol. Its IUPAC name is hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium.

Molecular Properties

Compound Namehepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium
PubChem CID91145326
Molecular FormulaC10H13N4+
Molecular Weight189.24 g/mol
Exact Mass189.11
IUPAC Namehepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium
SMILESC=CC=CC=C(C)[N+](=C)c1ncn[nH]1
InChIInChI=1S/C10H13N4/c1-4-5-6-7-9(2)14(3)10-11-8-12-13-10/h4-8H,1,3H2,2H3,(H,11,12,13)/q+1
InChIKeyKIODGXVWXARSBM-UHFFFAOYSA-N
XLogP1.80
TPSA44.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium?
The IUPAC name of hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium (CID 91145326) is hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium.
What is the SMILES notation for hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium?
The canonical SMILES for hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium is C=CC=CC=C(C)[N+](=C)c1ncn[nH]1.
What is the InChIKey of hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium?
The InChIKey is KIODGXVWXARSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N4/c1-4-5-6-7-9(2)14(3)10-11-8-12-13-10/h4-8H,1,3H2,2H3,(H,11,12,13)/q+1.
What are the key properties of hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium?
hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium has a molecular weight of 189.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-2,4,6-trien-2-yl-methylidene-(1H-1,2,4-triazol-5-yl)azanium is sourced from PubChem (CID 91145326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).