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

C9H12N3+ — CID 164758096

IUPAC4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium
SMILESCC(C)C1=CN=N[N+]2=CC=CC12
InChIInChI=1S/C9H12N3/c1-7(2)8-6-10-11-12-5-3-4-9(8)12/h3-7,9H,1-2H3/q+1
InChIKeyHGVLMKNFKKDFPS-UHFFFAOYSA-N
MW162.22 g/mol
LogP1.93
Rot. Bonds1

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

4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium (PubChem CID 164758096) has the molecular formula C9H12N3+ and a molecular weight of 162.22 g/mol. Its IUPAC name is 4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium.

Molecular Properties

Compound Name4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium
PubChem CID164758096
Molecular FormulaC9H12N3+
Molecular Weight162.22 g/mol
Exact Mass162.10
IUPAC Name4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium
SMILESCC(C)C1=CN=N[N+]2=CC=CC12
InChIInChI=1S/C9H12N3/c1-7(2)8-6-10-11-12-5-3-4-9(8)12/h3-7,9H,1-2H3/q+1
InChIKeyHGVLMKNFKKDFPS-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
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 4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium?
The IUPAC name of 4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium (CID 164758096) is 4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium.
What is the SMILES notation for 4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium?
The canonical SMILES for 4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium is CC(C)C1=CN=N[N+]2=CC=CC12.
What is the InChIKey of 4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium?
The InChIKey is HGVLMKNFKKDFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3/c1-7(2)8-6-10-11-12-5-3-4-9(8)12/h3-7,9H,1-2H3/q+1.
What are the key properties of 4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium?
4-propan-2-yl-4aH-pyrrolo[1,2-c]triazin-8-ium has a molecular weight of 162.22 g/mol, XLogP of 1.93, 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[1,2-c]triazin-8-ium is sourced from PubChem (CID 164758096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).