7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

C23H23ClN6 — CID 15990237

IUPAC7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(c3cc(Cl)ccc3C)CC2)n2nc(-c3ccccc3)nc2n1
InChIInChI=1S/C23H23ClN6/c1-16-8-9-19(24)15-20(16)28-10-12-29(13-11-28)21-14-17(2)25-23-26-22(27-30(21)23)18-6-4-3-5-7-18/h3-9,14-15H,10-13H2,1-2H3
InChIKeyKIPSZQKAAGAGAM-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.39
Rot. Bonds3

About 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 15990237) has the molecular formula C23H23ClN6 and a molecular weight of 418.93 g/mol. Its IUPAC name is 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID15990237
Molecular FormulaC23H23ClN6
Molecular Weight418.93 g/mol
Exact Mass418.17
IUPAC Name7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(c3cc(Cl)ccc3C)CC2)n2nc(-c3ccccc3)nc2n1
InChIInChI=1S/C23H23ClN6/c1-16-8-9-19(24)15-20(16)28-10-12-29(13-11-28)21-14-17(2)25-23-26-22(27-30(21)23)18-6-4-3-5-7-18/h3-9,14-15H,10-13H2,1-2H3
InChIKeyKIPSZQKAAGAGAM-UHFFFAOYSA-N
XLogP4.39
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N7-Butyl-N2-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-A]pyrimidine-2,7-diamine
CID 5287523
1-[(4-Chlorophenyl)methyl]-4-[4-(2-methylphenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine
CID 1542103
2-(4-Chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 738354
Piperidinyl triazole derivative 1
CID 53497458
4-(3-(4-Chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 1950294
3-(4-chlorophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3266722
N-(4-chlorophenyl)-4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxamide
CID 16010316
3-(4-Chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine
CID 753149
7-(4-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 735871
1-(5-Chloro-2-methyl-phenyl)-4-[(1-cyclohexyl-1H-tetrazol-5-yl)-pyridin-3-yl-methyl]-piperazine
CID 647675
Butyl-[8-(2,4-dichloro-phenyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethyl-amine
CID 10111093
[8-(2,4-Dichloro-phenyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-yl]-dipropyl-amine
CID 10715520

Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 15990237) is 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCN(c3cc(Cl)ccc3C)CC2)n2nc(-c3ccccc3)nc2n1.
What is the InChIKey of 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KIPSZQKAAGAGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6/c1-16-8-9-19(24)15-20(16)28-10-12-29(13-11-28)21-14-17(2)25-23-26-22(27-30(21)23)18-6-4-3-5-7-18/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 418.93 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 15990237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).