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

C26H25N7O2S — CID 18590459

IUPAC3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccn4)CC2)c2ccccc23)cc1C
InChIInChI=1S/C26H25N7O2S/c1-18-10-11-20(17-19(18)2)36(34,35)26-25-28-24(21-7-3-4-8-22(21)33(25)30-29-26)32-15-13-31(14-16-32)23-9-5-6-12-27-23/h3-12,17H,13-16H2,1-2H3
InChIKeyZEVOBFKCEIETHP-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.45
Rot. Bonds4

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

3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline (PubChem CID 18590459) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline
PubChem CID18590459
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccn4)CC2)c2ccccc23)cc1C
InChIInChI=1S/C26H25N7O2S/c1-18-10-11-20(17-19(18)2)36(34,35)26-25-28-24(21-7-3-4-8-22(21)33(25)30-29-26)32-15-13-31(14-16-32)23-9-5-6-12-27-23/h3-12,17H,13-16H2,1-2H3
InChIKeyZEVOBFKCEIETHP-UHFFFAOYSA-N
XLogP3.45
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline (CID 18590459) is 3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline is Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccn4)CC2)c2ccccc23)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The InChIKey is ZEVOBFKCEIETHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-18-10-11-20(17-19(18)2)36(34,35)26-25-28-24(21-7-3-4-8-22(21)33(25)30-29-26)32-15-13-31(14-16-32)23-9-5-6-12-27-23/h3-12,17H,13-16H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline has a molecular weight of 499.60 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonyl-5-(4-pyridin-2-ylpiperazin-1-yl)triazolo[1,5-a]quinazoline is sourced from PubChem (CID 18590459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).