3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline

C22H22N6O2S — CID 51366198

IUPAC3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline
SMILESC=CCN1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1
InChIInChI=1S/C22H22N6O2S/c1-2-12-26-13-15-27(16-14-26)20-18-10-6-7-11-19(18)28-21(23-20)22(24-25-28)31(29,30)17-8-4-3-5-9-17/h2-11H,1,12-16H2
InChIKeyFGRWSOUATGDGET-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.42
Rot. Bonds5

About 3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline

3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline (PubChem CID 51366198) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline
PubChem CID51366198
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline
SMILESC=CCN1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1
InChIInChI=1S/C22H22N6O2S/c1-2-12-26-13-15-27(16-14-26)20-18-10-6-7-11-19(18)28-21(23-20)22(24-25-28)31(29,30)17-8-4-3-5-9-17/h2-11H,1,12-16H2
InChIKeyFGRWSOUATGDGET-UHFFFAOYSA-N
XLogP2.42
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The IUPAC name of 3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline (CID 51366198) is 3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline.
What is the SMILES notation for 3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The canonical SMILES for 3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline is C=CCN1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The InChIKey is FGRWSOUATGDGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-2-12-26-13-15-27(16-14-26)20-18-10-6-7-11-19(18)28-21(23-20)22(24-25-28)31(29,30)17-8-4-3-5-9-17/h2-11H,1,12-16H2.
What are the key properties of 3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
3-(benzenesulfonyl)-5-(4-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline has a molecular weight of 434.53 g/mol, XLogP of 2.42, 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-prop-2-enylpiperazin-1-yl)triazolo[1,5-a]quinazoline is sourced from PubChem (CID 51366198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).