1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one

C25H32N6O — CID 46092711

IUPAC1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2nc3nccc(-c4ccc(C5CCCCC5)cc4)n3n2)CC1
InChIInChI=1S/C25H32N6O/c1-18(2)23(32)29-14-16-30(17-15-29)25-27-24-26-13-12-22(31(24)28-25)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h8-13,18-19H,3-7,14-17H2,1-2H3
InChIKeyHYQUIDACTRDATE-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.14
Rot. Bonds4

About 1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 46092711) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID46092711
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2nc3nccc(-c4ccc(C5CCCCC5)cc4)n3n2)CC1
InChIInChI=1S/C25H32N6O/c1-18(2)23(32)29-14-16-30(17-15-29)25-27-24-26-13-12-22(31(24)28-25)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h8-13,18-19H,3-7,14-17H2,1-2H3
InChIKeyHYQUIDACTRDATE-UHFFFAOYSA-N
XLogP4.14
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 46092711) is 1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(c2nc3nccc(-c4ccc(C5CCCCC5)cc4)n3n2)CC1.
What is the InChIKey of 1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is HYQUIDACTRDATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O/c1-18(2)23(32)29-14-16-30(17-15-29)25-27-24-26-13-12-22(31(24)28-25)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h8-13,18-19H,3-7,14-17H2,1-2H3.
What are the key properties of 1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 432.57 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 46092711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).