2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride

C10H13Cl2F3N6O — CID 91658759

IUPAC2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride
SMILESCl.Cl.O=c1cc(C(F)(F)F)nc2nc(N3CCNCC3)[nH]n12
InChIInChI=1S/C10H11F3N6O.2ClH/c11-10(12,13)6-5-7(20)19-8(15-6)16-9(17-19)18-3-1-14-2-4-18;;/h5,14H,1-4H2,(H,15,16,17);2*1H
InChIKeySHFSQFNCOMGFHA-UHFFFAOYSA-N
MW361.16 g/mol
LogP0.69
Rot. Bonds1

About 2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride

2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride (PubChem CID 91658759) has the molecular formula C10H13Cl2F3N6O and a molecular weight of 361.16 g/mol. Its IUPAC name is 2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride.

Molecular Properties

Compound Name2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride
PubChem CID91658759
Molecular FormulaC10H13Cl2F3N6O
Molecular Weight361.16 g/mol
Exact Mass360.05
IUPAC Name2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride
SMILESCl.Cl.O=c1cc(C(F)(F)F)nc2nc(N3CCNCC3)[nH]n12
InChIInChI=1S/C10H11F3N6O.2ClH/c11-10(12,13)6-5-7(20)19-8(15-6)16-9(17-19)18-3-1-14-2-4-18;;/h5,14H,1-4H2,(H,15,16,17);2*1H
InChIKeySHFSQFNCOMGFHA-UHFFFAOYSA-N
XLogP0.69
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-2-piperazin-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 99110203
2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 139986217
2-methyl-4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride
CID 166606228
5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 51362877
2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 139986221
2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17160002
1-[2-(trifluoromethyl)-4-pyridinyl]piperazine;dihydrochloride
CID 154825576
4-(4-ethylphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine
CID 19621605
1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 102549141
5-tert-butyl-2-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17079252
2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid
CID 71563666
2-(3-aminopyrrolidin-1-yl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 102549139

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride?
The IUPAC name of 2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride (CID 91658759) is 2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride.
What is the SMILES notation for 2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride?
The canonical SMILES for 2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride is Cl.Cl.O=c1cc(C(F)(F)F)nc2nc(N3CCNCC3)[nH]n12.
What is the InChIKey of 2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride?
The InChIKey is SHFSQFNCOMGFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6O.2ClH/c11-10(12,13)6-5-7(20)19-8(15-6)16-9(17-19)18-3-1-14-2-4-18;;/h5,14H,1-4H2,(H,15,16,17);2*1H.
What are the key properties of 2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride?
2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride has a molecular weight of 361.16 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride is sourced from PubChem (CID 91658759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).