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

C22H19F3N6OS — CID 1079610

IUPAC(4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H19F3N6OS/c23-22(24,25)18-13-16(17-7-4-12-33-17)26-21-27-19(28-31(18)21)20(32)30-10-8-29(9-11-30)14-15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2
InChIKeyFANKDNLKQLGNPO-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.83
Rot. Bonds4

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

(4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 1079610) has the molecular formula C22H19F3N6OS and a molecular weight of 472.50 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID1079610
Molecular FormulaC22H19F3N6OS
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC Name(4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H19F3N6OS/c23-22(24,25)18-13-16(17-7-4-12-33-17)26-21-27-19(28-31(18)21)20(32)30-10-8-29(9-11-30)14-15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2
InChIKeyFANKDNLKQLGNPO-UHFFFAOYSA-N
XLogP3.83
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (CID 1079610) is (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is FANKDNLKQLGNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6OS/c23-22(24,25)18-13-16(17-7-4-12-33-17)26-21-27-19(28-31(18)21)20(32)30-10-8-29(9-11-30)14-15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 472.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 1079610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).