7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C18H19F3N6 — CID 4911740

IUPAC7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C18H19F3N6/c1-13-11-15(27-17(22-13)23-16(24-27)18(19,20)21)26-9-7-25(8-10-26)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3
InChIKeyYTNLDTZSGSUBBS-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.77
Rot. Bonds3

About 7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4911740) has the molecular formula C18H19F3N6 and a molecular weight of 376.39 g/mol. Its IUPAC name is 7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4911740
Molecular FormulaC18H19F3N6
Molecular Weight376.39 g/mol
Exact Mass376.16
IUPAC Name7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C18H19F3N6/c1-13-11-15(27-17(22-13)23-16(24-27)18(19,20)21)26-9-7-25(8-10-26)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3
InChIKeyYTNLDTZSGSUBBS-UHFFFAOYSA-N
XLogP2.77
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4911740) is 7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YTNLDTZSGSUBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6/c1-13-11-15(27-17(22-13)23-16(24-27)18(19,20)21)26-9-7-25(8-10-26)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 376.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4911740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).