1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium

C17H20F3N6+ — CID 123919185

IUPAC1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium
SMILESCc1cc2nc(N3CCNCC3)n3nc(C)[n+](C)c3c2cc1C(F)(F)F
InChIInChI=1S/C17H20F3N6/c1-10-8-14-12(9-13(10)17(18,19)20)15-24(3)11(2)23-26(15)16(22-14)25-6-4-21-5-7-25/h8-9,21H,4-7H2,1-3H3/q+1
InChIKeyPFHIZSYIZKVTCV-UHFFFAOYSA-N
MW365.38 g/mol
LogP1.75
Rot. Bonds1

About 1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium

1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium (PubChem CID 123919185) has the molecular formula C17H20F3N6+ and a molecular weight of 365.38 g/mol. Its IUPAC name is 1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium.

Molecular Properties

Compound Name1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium
PubChem CID123919185
Molecular FormulaC17H20F3N6+
Molecular Weight365.38 g/mol
Exact Mass365.17
IUPAC Name1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium
SMILESCc1cc2nc(N3CCNCC3)n3nc(C)[n+](C)c3c2cc1C(F)(F)F
InChIInChI=1S/C17H20F3N6/c1-10-8-14-12(9-13(10)17(18,19)20)15-24(3)11(2)23-26(15)16(22-14)25-6-4-21-5-7-25/h8-9,21H,4-7H2,1-3H3/q+1
InChIKeyPFHIZSYIZKVTCV-UHFFFAOYSA-N
XLogP1.75
TPSA49.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium with MolForge

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Related Compounds

Ldn-212854
CID 60182388
1[2(3Fluorophenyl)5H,6H,7H,8Hpyrazolo[3,2b]quinazolin9yl]piperazine (Inh 6)
CID 1441765
N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,11,13,16-octaen-16-amine
CID 20767724
Methyl[2-({12-methyl-14,15,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,11,13,16-octaen-16-yl}amino)ethyl]amine
CID 20767725
N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
CID 138857395
N-[2-(4-methylphenyl)ethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 16010788
6-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)quinolin-2-amine
CID 24905232
5-methyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51349278
4-N-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 57607037
7-Methyl-6-[1-[5-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 141370282
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 6623104
1-(2-(3,5-dimethyl-1H-indazol-4-yl)-6-(5-isopropyl-2-methylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)-N,N-dimethylazetidin-3-amine
CID 71240471

Frequently Asked Questions

What is the IUPAC name of 1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium?
The IUPAC name of 1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium (CID 123919185) is 1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium.
What is the SMILES notation for 1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium?
The canonical SMILES for 1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium is Cc1cc2nc(N3CCNCC3)n3nc(C)[n+](C)c3c2cc1C(F)(F)F.
What is the InChIKey of 1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium?
The InChIKey is PFHIZSYIZKVTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N6/c1-10-8-14-12(9-13(10)17(18,19)20)15-24(3)11(2)23-26(15)16(22-14)25-6-4-21-5-7-25/h8-9,21H,4-7H2,1-3H3/q+1.
What are the key properties of 1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium?
1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium has a molecular weight of 365.38 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,8-trimethyl-5-piperazin-1-yl-9-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium is sourced from PubChem (CID 123919185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).