1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one

C24H25ClN6O — CID 46063843

IUPAC1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1cccc(-c2nnc3c4ccc(Cl)cc4nc(N4CCN(C(=O)C(C)C)CC4)n23)c1
InChIInChI=1S/C24H25ClN6O/c1-15(2)23(32)29-9-11-30(12-10-29)24-26-20-14-18(25)7-8-19(20)22-28-27-21(31(22)24)17-6-4-5-16(3)13-17/h4-8,13-15H,9-12H2,1-3H3
InChIKeyCEYZOEATHIHJHI-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.21
Rot. Bonds3

About 1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 46063843) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is 1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID46063843
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1cccc(-c2nnc3c4ccc(Cl)cc4nc(N4CCN(C(=O)C(C)C)CC4)n23)c1
InChIInChI=1S/C24H25ClN6O/c1-15(2)23(32)29-9-11-30(12-10-29)24-26-20-14-18(25)7-8-19(20)22-28-27-21(31(22)24)17-6-4-5-16(3)13-17/h4-8,13-15H,9-12H2,1-3H3
InChIKeyCEYZOEATHIHJHI-UHFFFAOYSA-N
XLogP4.21
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

(2S)-1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98443889
1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46063856
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone
CID 46063878
4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide
CID 46064586
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 42864741
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 46063873
8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 46064674
4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-ethylpiperazine-1-carboxamide
CID 42864964
1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone
CID 46063921
(2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 92992899
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46045248
4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 46064592

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 46063843) is 1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one is Cc1cccc(-c2nnc3c4ccc(Cl)cc4nc(N4CCN(C(=O)C(C)C)CC4)n23)c1.
What is the InChIKey of 1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is CEYZOEATHIHJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-15(2)23(32)29-9-11-30(12-10-29)24-26-20-14-18(25)7-8-19(20)22-28-27-21(31(22)24)17-6-4-5-16(3)13-17/h4-8,13-15H,9-12H2,1-3H3.
What are the key properties of 1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 448.96 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 46063843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).