3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline

C26H23ClN6O2S — CID 18590803

IUPAC3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline
SMILESCc1ccc(Cl)cc1N1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1
InChIInChI=1S/C26H23ClN6O2S/c1-18-11-12-19(27)17-23(18)31-13-15-32(16-14-31)24-21-9-5-6-10-22(21)33-25(28-24)26(29-30-33)36(34,35)20-7-3-2-4-8-20/h2-12,17H,13-16H2,1H3
InChIKeyQTGMAIFKWUBLDH-UHFFFAOYSA-N
MW519.03 g/mol
LogP4.40
Rot. Bonds4

About 3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline

3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline (PubChem CID 18590803) has the molecular formula C26H23ClN6O2S and a molecular weight of 519.03 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline
PubChem CID18590803
Molecular FormulaC26H23ClN6O2S
Molecular Weight519.03 g/mol
Exact Mass518.13
IUPAC Name3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline
SMILESCc1ccc(Cl)cc1N1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1
InChIInChI=1S/C26H23ClN6O2S/c1-18-11-12-19(27)17-23(18)31-13-15-32(16-14-31)24-21-9-5-6-10-22(21)33-25(28-24)26(29-30-33)36(34,35)20-7-3-2-4-8-20/h2-12,17H,13-16H2,1H3
InChIKeyQTGMAIFKWUBLDH-UHFFFAOYSA-N
XLogP4.40
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.03
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline
CID 18590298
3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline
CID 16807303
3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline
CID 51366198
1-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide
CID 16832851
1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 16956150
3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline
CID 2151700
3-(4-bromophenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline
CID 53337476
3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2137387
3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-amine
CID 162236162
5-[(3S)-3-methylpiperidin-1-yl]-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazoline
CID 51605756
3-(4-chlorophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2137871
3-(benzenesulfonyl)-N-cyclopropyltriazolo[1,5-a]quinazolin-5-amine
CID 134790991

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline?
The IUPAC name of 3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline (CID 18590803) is 3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline.
What is the SMILES notation for 3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline?
The canonical SMILES for 3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline is Cc1ccc(Cl)cc1N1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline?
The InChIKey is QTGMAIFKWUBLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2S/c1-18-11-12-19(27)17-23(18)31-13-15-32(16-14-31)24-21-9-5-6-10-22(21)33-25(28-24)26(29-30-33)36(34,35)20-7-3-2-4-8-20/h2-12,17H,13-16H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline?
3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline has a molecular weight of 519.03 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]triazolo[1,5-a]quinazoline is sourced from PubChem (CID 18590803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).