[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone

C24H23ClN6O — CID 46098231

IUPAC[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESCc1nc2ncnn2c(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c1Cc1ccccc1
InChIInChI=1S/C24H23ClN6O/c1-17-21(14-18-6-3-2-4-7-18)22(31-24(28-17)26-16-27-31)29-10-12-30(13-11-29)23(32)19-8-5-9-20(25)15-19/h2-9,15-16H,10-14H2,1H3
InChIKeyKNPBWWXIYBBJPC-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.64
Rot. Bonds4

About [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone

[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 46098231) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone
PubChem CID46098231
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC Name[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESCc1nc2ncnn2c(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c1Cc1ccccc1
InChIInChI=1S/C24H23ClN6O/c1-17-21(14-18-6-3-2-4-7-18)22(31-24(28-17)26-16-27-31)29-10-12-30(13-11-29)23(32)19-8-5-9-20(25)15-19/h2-9,15-16H,10-14H2,1H3
InChIKeyKNPBWWXIYBBJPC-UHFFFAOYSA-N
XLogP3.64
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 46098328
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 3574687
1-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-methylbut-2-en-1-one
CID 46098334
ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate
CID 46098232
2-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
CID 6472403
N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
CID 3227330
(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 4193486
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098508
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
6-benzyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762020
6-benzyl-7-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762019

Frequently Asked Questions

What is the IUPAC name of [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone (CID 46098231) is [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone is Cc1nc2ncnn2c(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c1Cc1ccccc1.
What is the InChIKey of [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is KNPBWWXIYBBJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c1-17-21(14-18-6-3-2-4-7-18)22(31-24(28-17)26-16-27-31)29-10-12-30(13-11-29)23(32)19-8-5-9-20(25)15-19/h2-9,15-16H,10-14H2,1H3.
What are the key properties of [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone?
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 446.94 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 46098231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).