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

C15H21N4+ — CID 102590758

IUPAC[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CC[C@H]3CN)c(C)c1
InChIInChI=1S/C15H21N4/c1-10-6-11(2)15(12(3)7-10)19-9-18-13(8-16)4-5-14(18)17-19/h6-7,9,13H,4-5,8,16H2,1-3H3/q+1/t13-/m0/s1
InChIKeyVRVAYIICGCJMPS-ZDUSSCGKSA-N
MW257.36 g/mol
LogP1.53
Rot. Bonds2

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

[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine (PubChem CID 102590758) has the molecular formula C15H21N4+ and a molecular weight of 257.36 g/mol. Its IUPAC name is [(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine.

Molecular Properties

Compound Name[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine
PubChem CID102590758
Molecular FormulaC15H21N4+
Molecular Weight257.36 g/mol
Exact Mass257.18
IUPAC Name[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CC[C@H]3CN)c(C)c1
InChIInChI=1S/C15H21N4/c1-10-6-11(2)15(12(3)7-10)19-9-18-13(8-16)4-5-14(18)17-19/h6-7,9,13H,4-5,8,16H2,1-3H3/q+1/t13-/m0/s1
InChIKeyVRVAYIICGCJMPS-ZDUSSCGKSA-N
XLogP1.53
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine?
The IUPAC name of [(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine (CID 102590758) is [(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine.
What is the SMILES notation for [(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine?
The canonical SMILES for [(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine is Cc1cc(C)c(-n2c[n+]3c(n2)CC[C@H]3CN)c(C)c1.
What is the InChIKey of [(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine?
The InChIKey is VRVAYIICGCJMPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N4/c1-10-6-11(2)15(12(3)7-10)19-9-18-13(8-16)4-5-14(18)17-19/h6-7,9,13H,4-5,8,16H2,1-3H3/q+1/t13-/m0/s1.
What are the key properties of [(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine?
[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine has a molecular weight of 257.36 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine is sourced from PubChem (CID 102590758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).