[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone

C21H18ClFN6O — CID 46063636

IUPAC[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)n12
InChIInChI=1S/C21H18ClFN6O/c1-13-25-26-19-17-7-4-15(22)12-18(17)24-21(29(13)19)28-10-8-27(9-11-28)20(30)14-2-5-16(23)6-3-14/h2-7,12H,8-11H2,1H3
InChIKeyJMKGLBCIPICJPH-UHFFFAOYSA-N
MW424.87 g/mol
LogP3.34
Rot. Bonds2

About [4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone

[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 46063636) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is [4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
PubChem CID46063636
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)n12
InChIInChI=1S/C21H18ClFN6O/c1-13-25-26-19-17-7-4-15(22)12-18(17)24-21(29(13)19)28-10-8-27(9-11-28)20(30)14-2-5-16(23)6-3-14/h2-7,12H,8-11H2,1H3
InChIKeyJMKGLBCIPICJPH-UHFFFAOYSA-N
XLogP3.34
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 46063716
[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
[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 46164395
[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
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-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 46063905
[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-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-ethylpiperazine-1-carboxamide
CID 42864964
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
[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 92992914
1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone
CID 46063921
5-(4-benzylpiperidin-1-yl)-8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063233

Frequently Asked Questions

What is the IUPAC name of [4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone (CID 46063636) is [4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone is Cc1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)n12.
What is the InChIKey of [4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is JMKGLBCIPICJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c1-13-25-26-19-17-7-4-15(22)12-18(17)24-21(29(13)19)28-10-8-27(9-11-28)20(30)14-2-5-16(23)6-3-14/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone?
[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 424.87 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 46063636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).