2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium

C8H10N3+ — CID 154608469

IUPAC2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium
SMILESCC1=N[N+]2=CC=CC2C(C)=N1
InChIInChI=1S/C8H10N3/c1-6-8-4-3-5-11(8)10-7(2)9-6/h3-5,8H,1-2H3/q+1
InChIKeyOSBQGSKRCAZARD-UHFFFAOYSA-N
MW148.19 g/mol
LogP0.82
Rot. Bonds

About 2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium

2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium (PubChem CID 154608469) has the molecular formula C8H10N3+ and a molecular weight of 148.19 g/mol. Its IUPAC name is 2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium.

Molecular Properties

Compound Name2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium
PubChem CID154608469
Molecular FormulaC8H10N3+
Molecular Weight148.19 g/mol
Exact Mass148.09
IUPAC Name2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium
SMILESCC1=N[N+]2=CC=CC2C(C)=N1
InChIInChI=1S/C8H10N3/c1-6-8-4-3-5-11(8)10-7(2)9-6/h3-5,8H,1-2H3/q+1
InChIKeyOSBQGSKRCAZARD-UHFFFAOYSA-N
XLogP0.82
TPSA27.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.19
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium?
The IUPAC name of 2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium (CID 154608469) is 2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium.
What is the SMILES notation for 2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium?
The canonical SMILES for 2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium is CC1=N[N+]2=CC=CC2C(C)=N1.
What is the InChIKey of 2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium?
The InChIKey is OSBQGSKRCAZARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N3/c1-6-8-4-3-5-11(8)10-7(2)9-6/h3-5,8H,1-2H3/q+1.
What are the key properties of 2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium?
2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium has a molecular weight of 148.19 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium is sourced from PubChem (CID 154608469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).