1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone

C22H21ClN6O2 — CID 46063921

IUPAC1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4)n23)CC1
InChIInChI=1S/C22H21ClN6O2/c1-31-14-19(30)27-9-11-28(12-10-27)22-24-18-13-16(23)7-8-17(18)21-26-25-20(29(21)22)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyVIEBUYBQAZMNAP-UHFFFAOYSA-N
MW436.90 g/mol
LogP2.89
Rot. Bonds4

About 1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone

1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone (PubChem CID 46063921) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone
PubChem CID46063921
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4)n23)CC1
InChIInChI=1S/C22H21ClN6O2/c1-31-14-19(30)27-9-11-28(12-10-27)22-24-18-13-16(23)7-8-17(18)21-26-25-20(29(21)22)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyVIEBUYBQAZMNAP-UHFFFAOYSA-N
XLogP2.89
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42864737
4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-ethylpiperazine-1-carboxamide
CID 42864964
4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 46064592
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
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 46063838
1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 98429683
(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
2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064035
(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
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
2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 92993931

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone (CID 46063921) is 1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4)n23)CC1.
What is the InChIKey of 1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone?
The InChIKey is VIEBUYBQAZMNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-31-14-19(30)27-9-11-28(12-10-27)22-24-18-13-16(23)7-8-17(18)21-26-25-20(29(21)22)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone?
1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone has a molecular weight of 436.90 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 46063921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).