3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline

C26H24N6O2S — CID 16807303

IUPAC3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCN(Cc3ccccc3)CC1)c1ccccc12
InChIInChI=1S/C26H24N6O2S/c33-35(34,21-11-5-2-6-12-21)26-25-27-24(22-13-7-8-14-23(22)32(25)29-28-26)31-17-15-30(16-18-31)19-20-9-3-1-4-10-20/h1-14H,15-19H2
InChIKeyHBXYNJCEUKHHFB-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.43
Rot. Bonds5

About 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline

3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline (PubChem CID 16807303) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline
PubChem CID16807303
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCN(Cc3ccccc3)CC1)c1ccccc12
InChIInChI=1S/C26H24N6O2S/c33-35(34,21-11-5-2-6-12-21)26-25-27-24(22-13-7-8-14-23(22)32(25)29-28-26)31-17-15-30(16-18-31)19-20-9-3-1-4-10-20/h1-14H,15-19H2
InChIKeyHBXYNJCEUKHHFB-UHFFFAOYSA-N
XLogP3.43
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The IUPAC name of 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline (CID 16807303) is 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline.
What is the SMILES notation for 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The canonical SMILES for 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline is O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCN(Cc3ccccc3)CC1)c1ccccc12.
What is the InChIKey of 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The InChIKey is HBXYNJCEUKHHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c33-35(34,21-11-5-2-6-12-21)26-25-27-24(22-13-7-8-14-23(22)32(25)29-28-26)31-17-15-30(16-18-31)19-20-9-3-1-4-10-20/h1-14H,15-19H2.
What are the key properties of 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline has a molecular weight of 484.59 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline is sourced from PubChem (CID 16807303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).