(4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

C24H21F3N6O — CID 1069855

IUPAC(4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H21F3N6O/c25-24(26,27)20-15-19(18-9-5-2-6-10-18)28-23-29-21(30-33(20)23)22(34)32-13-11-31(12-14-32)16-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2
InChIKeyVTXHBRDSAIXQIG-UHFFFAOYSA-N
MW466.47 g/mol
LogP3.77
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

(4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 1069855) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID1069855
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name(4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H21F3N6O/c25-24(26,27)20-15-19(18-9-5-2-6-10-18)28-23-29-21(30-33(20)23)22(34)32-13-11-31(12-14-32)16-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2
InChIKeyVTXHBRDSAIXQIG-UHFFFAOYSA-N
XLogP3.77
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
CID 50814818
(4-benzylpiperazin-1-yl)-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19289289
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
CID 22587946
butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 171983329
5-phenyl-N-pyridin-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 45157761
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19441720
5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1101564
[4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
CID 46368133
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19441722
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19297284
N-(3-imidazol-1-ylpropyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 3643820
[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 46368154

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (CID 1069855) is (4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is VTXHBRDSAIXQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O/c25-24(26,27)20-15-19(18-9-5-2-6-10-18)28-23-29-21(30-33(20)23)22(34)32-13-11-31(12-14-32)16-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 466.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 1069855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).