2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium

C11H16N3+ — CID 23380172

IUPAC2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium
SMILESc1cc2n(c1)C[N+](C1CCCCC1)=N2
InChIInChI=1S/C11H16N3/c1-2-5-10(6-3-1)14-9-13-8-4-7-11(13)12-14/h4,7-8,10H,1-3,5-6,9H2/q+1
InChIKeyJGZOYMLDNJFSEQ-UHFFFAOYSA-N
MW190.27 g/mol
LogP2.89
Rot. Bonds1

About 2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium

2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium (PubChem CID 23380172) has the molecular formula C11H16N3+ and a molecular weight of 190.27 g/mol. Its IUPAC name is 2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium.

Molecular Properties

Compound Name2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium
PubChem CID23380172
Molecular FormulaC11H16N3+
Molecular Weight190.27 g/mol
Exact Mass190.13
IUPAC Name2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium
SMILESc1cc2n(c1)C[N+](C1CCCCC1)=N2
InChIInChI=1S/C11H16N3/c1-2-5-10(6-3-1)14-9-13-8-4-7-11(13)12-14/h4,7-8,10H,1-3,5-6,9H2/q+1
InChIKeyJGZOYMLDNJFSEQ-UHFFFAOYSA-N
XLogP2.89
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.89
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-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium?
The IUPAC name of 2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium (CID 23380172) is 2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium.
What is the SMILES notation for 2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium?
The canonical SMILES for 2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium is c1cc2n(c1)C[N+](C1CCCCC1)=N2.
What is the InChIKey of 2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium?
The InChIKey is JGZOYMLDNJFSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N3/c1-2-5-10(6-3-1)14-9-13-8-4-7-11(13)12-14/h4,7-8,10H,1-3,5-6,9H2/q+1.
What are the key properties of 2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium?
2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium has a molecular weight of 190.27 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium is sourced from PubChem (CID 23380172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).