cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium

C14H24N5+ — CID 123965054

IUPACcyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium
SMILESCN(C)c1n[nH]c([N+](C)(C)CC2=CC=CCCC2)n1
InChIInChI=1S/C14H24N5/c1-18(2)13-15-14(17-16-13)19(3,4)11-12-9-7-5-6-8-10-12/h5,7,9H,6,8,10-11H2,1-4H3,(H,15,16,17)/q+1
InChIKeyVKUQENPLXAYXFI-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.10
Rot. Bonds4

About cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium

cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium (PubChem CID 123965054) has the molecular formula C14H24N5+ and a molecular weight of 262.38 g/mol. Its IUPAC name is cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium.

Molecular Properties

Compound Namecyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium
PubChem CID123965054
Molecular FormulaC14H24N5+
Molecular Weight262.38 g/mol
Exact Mass262.20
IUPAC Namecyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium
SMILESCN(C)c1n[nH]c([N+](C)(C)CC2=CC=CCCC2)n1
InChIInChI=1S/C14H24N5/c1-18(2)13-15-14(17-16-13)19(3,4)11-12-9-7-5-6-8-10-12/h5,7,9H,6,8,10-11H2,1-4H3,(H,15,16,17)/q+1
InChIKeyVKUQENPLXAYXFI-UHFFFAOYSA-N
XLogP2.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-N,5-N-dimethyl-3-N-[2-(4-methyl-5-methylidenecyclopenta-1,3-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 123224260
3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine
CID 123720499
5-N-(3-cyclohepta-1,3,5-trien-1-ylpropyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine
CID 145606810
3-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 145606823
5-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 163556830
3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 130949232
5-N-(2-bicyclo[4.1.0]hepta-2,4-dienylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 145606838
3-N-[2-(2-methylcyclopenta-1,4-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 157088249
3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361951
3-N-methyl-3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361952
3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361953
3-N,3-N-dimethyl-5-N-[(2-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361954

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium?
The IUPAC name of cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium (CID 123965054) is cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium.
What is the SMILES notation for cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium?
The canonical SMILES for cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium is CN(C)c1n[nH]c([N+](C)(C)CC2=CC=CCCC2)n1.
What is the InChIKey of cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium?
The InChIKey is VKUQENPLXAYXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N5/c1-18(2)13-15-14(17-16-13)19(3,4)11-12-9-7-5-6-8-10-12/h5,7,9H,6,8,10-11H2,1-4H3,(H,15,16,17)/q+1.
What are the key properties of cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium?
cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium has a molecular weight of 262.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium is sourced from PubChem (CID 123965054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).