3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine

C23H22BrN5O2S — CID 18559256

IUPAC3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCCC1=CCCCC1)c1ccccc12
InChIInChI=1S/C23H22BrN5O2S/c24-17-10-12-18(13-11-17)32(30,31)23-22-26-21(25-15-14-16-6-2-1-3-7-16)19-8-4-5-9-20(19)29(22)28-27-23/h4-6,8-13H,1-3,7,14-15H2,(H,25,26)
InChIKeyRLWFCHDGNSOMOR-UHFFFAOYSA-N
MW512.43 g/mol
LogP5.18
Rot. Bonds6

About 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine

3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 18559256) has the molecular formula C23H22BrN5O2S and a molecular weight of 512.43 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID18559256
Molecular FormulaC23H22BrN5O2S
Molecular Weight512.43 g/mol
Exact Mass511.07
IUPAC Name3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCCC1=CCCCC1)c1ccccc12
InChIInChI=1S/C23H22BrN5O2S/c24-17-10-12-18(13-11-17)32(30,31)23-22-26-21(25-15-14-16-6-2-1-3-7-16)19-8-4-5-9-20(19)29(22)28-27-23/h4-6,8-13H,1-3,7,14-15H2,(H,25,26)
InChIKeyRLWFCHDGNSOMOR-UHFFFAOYSA-N
XLogP5.18
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine (CID 18559256) is 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine is O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCCC1=CCCCC1)c1ccccc12.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is RLWFCHDGNSOMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O2S/c24-17-10-12-18(13-11-17)32(30,31)23-22-26-21(25-15-14-16-6-2-1-3-7-16)19-8-4-5-9-20(19)29(22)28-27-23/h4-6,8-13H,1-3,7,14-15H2,(H,25,26).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine?
3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 512.43 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 18559256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).