3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline

C25H23N7O2S — CID 18590303

IUPAC3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccn4)CC2)c2ccccc23)cc1
InChIInChI=1S/C25H23N7O2S/c1-18-9-11-19(12-10-18)35(33,34)25-24-27-23(20-6-2-3-7-21(20)32(24)29-28-25)31-16-14-30(15-17-31)22-8-4-5-13-26-22/h2-13H,14-17H2,1H3
InChIKeyXGVLFRWDLCTLLZ-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.14
Rot. Bonds4

About 3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline

3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline (PubChem CID 18590303) has the molecular formula C25H23N7O2S and a molecular weight of 485.57 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline
PubChem CID18590303
Molecular FormulaC25H23N7O2S
Molecular Weight485.57 g/mol
Exact Mass485.16
IUPAC Name3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccn4)CC2)c2ccccc23)cc1
InChIInChI=1S/C25H23N7O2S/c1-18-9-11-19(12-10-18)35(33,34)25-24-27-23(20-6-2-3-7-21(20)32(24)29-28-25)31-16-14-30(15-17-31)22-8-4-5-13-26-22/h2-13H,14-17H2,1H3
InChIKeyXGVLFRWDLCTLLZ-UHFFFAOYSA-N
XLogP3.14
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline (CID 18590303) is 3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline is Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccn4)CC2)c2ccccc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The InChIKey is XGVLFRWDLCTLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2S/c1-18-9-11-19(12-10-18)35(33,34)25-24-27-23(20-6-2-3-7-21(20)32(24)29-28-25)31-16-14-30(15-17-31)22-8-4-5-13-26-22/h2-13H,14-17H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline has a molecular weight of 485.57 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline is sourced from PubChem (CID 18590303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).