2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride

C14H18ClN3 — CID 11973953

IUPAC2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CCC3)c(C)c1.[Cl-]
InChIInChI=1S/C14H18N3.ClH/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17;/h7-9H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyKKBONGWVMVUYPA-UHFFFAOYSA-M
MW263.77 g/mol
LogP-0.96
Rot. Bonds1

About 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride

2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride (PubChem CID 11973953) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride
PubChem CID11973953
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CCC3)c(C)c1.[Cl-]
InChIInChI=1S/C14H18N3.ClH/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17;/h7-9H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyKKBONGWVMVUYPA-UHFFFAOYSA-M
XLogP-0.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 5-0.96
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-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride?
The IUPAC name of 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride (CID 11973953) is 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride.
What is the SMILES notation for 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride is Cc1cc(C)c(-n2c[n+]3c(n2)CCC3)c(C)c1.[Cl-].
What is the InChIKey of 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride?
The InChIKey is KKBONGWVMVUYPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N3.ClH/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17;/h7-9H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride?
2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride has a molecular weight of 263.77 g/mol, XLogP of -0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium chloride is sourced from PubChem (CID 11973953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).