8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

C27H25ClN6O2S — CID 46064674

IUPAC8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc4cc(Cl)ccc4c4nnc(-c5cccc(C)c5)n34)CC2)cc1
InChIInChI=1S/C27H25ClN6O2S/c1-18-6-9-22(10-7-18)37(35,36)33-14-12-32(13-15-33)27-29-24-17-21(28)8-11-23(24)26-31-30-25(34(26)27)20-5-3-4-19(2)16-20/h3-11,16-17H,12-15H2,1-2H3
InChIKeyUUKCUUMSXWLQGR-UHFFFAOYSA-N
MW533.06 g/mol
LogP4.73
Rot. Bonds4

About 8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 46064674) has the molecular formula C27H25ClN6O2S and a molecular weight of 533.06 g/mol. Its IUPAC name is 8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID46064674
Molecular FormulaC27H25ClN6O2S
Molecular Weight533.06 g/mol
Exact Mass532.14
IUPAC Name8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc4cc(Cl)ccc4c4nnc(-c5cccc(C)c5)n34)CC2)cc1
InChIInChI=1S/C27H25ClN6O2S/c1-18-6-9-22(10-7-18)37(35,36)33-14-12-32(13-15-33)27-29-24-17-21(28)8-11-23(24)26-31-30-25(34(26)27)20-5-3-4-19(2)16-20/h3-11,16-17H,12-15H2,1-2H3
InChIKeyUUKCUUMSXWLQGR-UHFFFAOYSA-N
XLogP4.73
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.06
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 46064737
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
[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
3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865011
(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
8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063238
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
7-chloro-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylquinazoline
CID 46133835
[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-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 46063286
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46045248

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (CID 46064674) is 8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is Cc1ccc(S(=O)(=O)N2CCN(c3nc4cc(Cl)ccc4c4nnc(-c5cccc(C)c5)n34)CC2)cc1.
What is the InChIKey of 8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is UUKCUUMSXWLQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2S/c1-18-6-9-22(10-7-18)37(35,36)33-14-12-32(13-15-33)27-29-24-17-21(28)8-11-23(24)26-31-30-25(34(26)27)20-5-3-4-19(2)16-20/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of 8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?
8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 533.06 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 46064674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).