1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C24H23N7O — CID 71961970

IUPAC1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(-n2nnc3c(N4CCN(C(=O)C=Cc5ccccc5)CC4)ncnc32)cc1
InChIInChI=1S/C24H23N7O/c1-18-7-10-20(11-8-18)31-24-22(27-28-31)23(25-17-26-24)30-15-13-29(14-16-30)21(32)12-9-19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3
InChIKeyFIHHQXQUAYXMCY-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.88
Rot. Bonds4

About 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one

1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 71961970) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID71961970
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(-n2nnc3c(N4CCN(C(=O)C=Cc5ccccc5)CC4)ncnc32)cc1
InChIInChI=1S/C24H23N7O/c1-18-7-10-20(11-8-18)31-24-22(27-28-31)23(25-17-26-24)30-15-13-29(14-16-30)21(32)12-9-19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3
InChIKeyFIHHQXQUAYXMCY-UHFFFAOYSA-N
XLogP2.88
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 16811334
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 97288951
1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
CID 22585301
(4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099576
(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811315
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one
CID 16811312
(2,4-dichlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811322
(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401
7-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 163346665
3-cyclopentyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 26844732
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 41244453
naphthalen-2-yl-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 42523067

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 71961970) is 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is Cc1ccc(-n2nnc3c(N4CCN(C(=O)C=Cc5ccccc5)CC4)ncnc32)cc1.
What is the InChIKey of 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is FIHHQXQUAYXMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-18-7-10-20(11-8-18)31-24-22(27-28-31)23(25-17-26-24)30-15-13-29(14-16-30)21(32)12-9-19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3.
What are the key properties of 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 425.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 71961970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).