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

C23H31N7O — CID 16811312

IUPAC1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1
InChIInChI=1S/C23H31N7O/c1-4-6-18(7-5-2)23(31)29-14-12-28(13-15-29)21-20-22(25-16-24-21)30(27-26-20)19-10-8-17(3)9-11-19/h8-11,16,18H,4-7,12-15H2,1-3H3
InChIKeyQSUFFQMNAXUVEN-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.38
Rot. Bonds7

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

1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one (PubChem CID 16811312) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one
PubChem CID16811312
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1
InChIInChI=1S/C23H31N7O/c1-4-6-18(7-5-2)23(31)29-14-12-28(13-15-29)21-20-22(25-16-24-21)30(27-26-20)19-10-8-17(3)9-11-19/h8-11,16,18H,4-7,12-15H2,1-3H3
InChIKeyQSUFFQMNAXUVEN-UHFFFAOYSA-N
XLogP3.38
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 42099630
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 16811334
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 16811409
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961970
(2,4-dichlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811322
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one
CID 41245132
(2,4-dimethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099570
(4-ethoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844817
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 41245297
7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
CID 41245589

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one?
The IUPAC name of 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one (CID 16811312) is 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one.
What is the SMILES notation for 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one?
The canonical SMILES for 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one?
The InChIKey is QSUFFQMNAXUVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-4-6-18(7-5-2)23(31)29-14-12-28(13-15-29)21-20-22(25-16-24-21)30(27-26-20)19-10-8-17(3)9-11-19/h8-11,16,18H,4-7,12-15H2,1-3H3.
What are the key properties of 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one?
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one has a molecular weight of 421.55 g/mol, XLogP of 3.38, 7 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]-2-propylpentan-1-one is sourced from PubChem (CID 16811312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).