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

C9H12N3+ — CID 58332190

IUPAC4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium
SMILESCC(C)C1=NC=N[N+]2=CC=CC12
InChIInChI=1S/C9H12N3/c1-7(2)9-8-4-3-5-12(8)11-6-10-9/h3-8H,1-2H3/q+1
InChIKeyBVJDZNJOMCTCJD-UHFFFAOYSA-N
MW162.22 g/mol
LogP1.06
Rot. Bonds1

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

4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium (PubChem CID 58332190) has the molecular formula C9H12N3+ and a molecular weight of 162.22 g/mol. Its IUPAC name is 4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium.

Molecular Properties

Compound Name4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium
PubChem CID58332190
Molecular FormulaC9H12N3+
Molecular Weight162.22 g/mol
Exact Mass162.10
IUPAC Name4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium
SMILESCC(C)C1=NC=N[N+]2=CC=CC12
InChIInChI=1S/C9H12N3/c1-7(2)9-8-4-3-5-12(8)11-6-10-9/h3-8H,1-2H3/q+1
InChIKeyBVJDZNJOMCTCJD-UHFFFAOYSA-N
XLogP1.06
TPSA27.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 51.06
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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Related Compounds

4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
CID 58332173
3-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine
CID 58431864
2-methylidene-3-(2-methylpropyl)-3H-pyridazin-2-ium
CID 91411242
2-ethyl-3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridine
CID 123930100
2-propan-2-yl-3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridine
CID 123949696
2,4-dimethyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium
CID 154608469
1-Methyl-3-propan-2-yl-3a,7a-dihydropyrazolo[3,4-b]pyridine
CID 156381091
5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
CID 167350353
6-propan-2-yl-2H-imidazo[1,2-b]pyridazin-4-ium
CID 168756149
2,8-dimethyl-6-propan-2-yl-2H-imidazo[1,2-b]pyridazin-4-ium
CID 168769656
carbanide;lawrencium;6-methanidyl-4-methyl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium
CID 172306782
2-methyl-6-propan-2-yl-2H-imidazo[1,2-b]pyridazin-4-ium
CID 177071354

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium?
The IUPAC name of 4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium (CID 58332190) is 4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium.
What is the SMILES notation for 4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium?
The canonical SMILES for 4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium is CC(C)C1=NC=N[N+]2=CC=CC12.
What is the InChIKey of 4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium?
The InChIKey is BVJDZNJOMCTCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3/c1-7(2)9-8-4-3-5-12(8)11-6-10-9/h3-8H,1-2H3/q+1.
What are the key properties of 4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium?
4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium has a molecular weight of 162.22 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium is sourced from PubChem (CID 58332190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).