[4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

C21H16ClF3N6O2 — CID 46368133

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H16ClF3N6O2/c22-13-3-5-14(6-4-13)29-7-9-30(10-8-29)19(32)18-27-20-26-15(16-2-1-11-33-16)12-17(21(23,24)25)31(20)28-18/h1-6,11-12H,7-10H2
InChIKeyYAUCWLDMHCQUOQ-UHFFFAOYSA-N
MW476.85 g/mol
LogP4.02
Rot. Bonds3

About [4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

[4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 46368133) has the molecular formula C21H16ClF3N6O2 and a molecular weight of 476.85 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID46368133
Molecular FormulaC21H16ClF3N6O2
Molecular Weight476.85 g/mol
Exact Mass476.10
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H16ClF3N6O2/c22-13-3-5-14(6-4-13)29-7-9-30(10-8-29)19(32)18-27-20-26-15(16-2-1-11-33-16)12-17(21(23,24)25)31(20)28-18/h1-6,11-12H,7-10H2
InChIKeyYAUCWLDMHCQUOQ-UHFFFAOYSA-N
XLogP4.02
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.85
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [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) is [4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is YAUCWLDMHCQUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6O2/c22-13-3-5-14(6-4-13)29-7-9-30(10-8-29)19(32)18-27-20-26-15(16-2-1-11-33-16)12-17(21(23,24)25)31(20)28-18/h1-6,11-12H,7-10H2.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 476.85 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 46368133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).