5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline

C26H23FN6O2S — CID 18590298

IUPAC5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccc4F)CC2)c2ccccc23)cc1
InChIInChI=1S/C26H23FN6O2S/c1-18-10-12-19(13-11-18)36(34,35)26-25-28-24(20-6-2-4-8-22(20)33(25)30-29-26)32-16-14-31(15-17-32)23-9-5-3-7-21(23)27/h2-13H,14-17H2,1H3
InChIKeyXINZAPHBXBIQNT-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.88
Rot. Bonds4

About 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline

5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline (PubChem CID 18590298) has the molecular formula C26H23FN6O2S and a molecular weight of 502.58 g/mol. Its IUPAC name is 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline
PubChem CID18590298
Molecular FormulaC26H23FN6O2S
Molecular Weight502.58 g/mol
Exact Mass502.16
IUPAC Name5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccc4F)CC2)c2ccccc23)cc1
InChIInChI=1S/C26H23FN6O2S/c1-18-10-12-19(13-11-18)36(34,35)26-25-28-24(20-6-2-4-8-22(20)33(25)30-29-26)32-16-14-31(15-17-32)23-9-5-3-7-21(23)27/h2-13H,14-17H2,1H3
InChIKeyXINZAPHBXBIQNT-UHFFFAOYSA-N
XLogP3.88
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline?
The IUPAC name of 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline (CID 18590298) is 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline.
What is the SMILES notation for 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline?
The canonical SMILES for 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline is Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccc4F)CC2)c2ccccc23)cc1.
What is the InChIKey of 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline?
The InChIKey is XINZAPHBXBIQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2S/c1-18-10-12-19(13-11-18)36(34,35)26-25-28-24(20-6-2-4-8-22(20)33(25)30-29-26)32-16-14-31(15-17-32)23-9-5-3-7-21(23)27/h2-13H,14-17H2,1H3.
What are the key properties of 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline?
5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline has a molecular weight of 502.58 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazoline is sourced from PubChem (CID 18590298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).