1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H15BrN6O2S — CID 2482861

IUPAC1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccccc4Br)o3)nnc12
InChIInChI=1S/C21H15BrN6O2S/c1-2-11-27-19(29)14-8-4-6-10-16(14)28-20(27)25-26-21(28)31-12-17-23-24-18(30-17)13-7-3-5-9-15(13)22/h2-10H,1,11-12H2
InChIKeyQABKXUSIPPYCDO-UHFFFAOYSA-N
MW495.36 g/mol
LogP4.34
Rot. Bonds6

About 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2482861) has the molecular formula C21H15BrN6O2S and a molecular weight of 495.36 g/mol. Its IUPAC name is 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2482861
Molecular FormulaC21H15BrN6O2S
Molecular Weight495.36 g/mol
Exact Mass494.02
IUPAC Name1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccccc4Br)o3)nnc12
InChIInChI=1S/C21H15BrN6O2S/c1-2-11-27-19(29)14-8-4-6-10-16(14)28-20(27)25-26-21(28)31-12-17-23-24-18(30-17)13-7-3-5-9-15(13)22/h2-10H,1,11-12H2
InChIKeyQABKXUSIPPYCDO-UHFFFAOYSA-N
XLogP4.34
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2482861) is 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccccc4Br)o3)nnc12.
What is the InChIKey of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QABKXUSIPPYCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6O2S/c1-2-11-27-19(29)14-8-4-6-10-16(14)28-20(27)25-26-21(28)31-12-17-23-24-18(30-17)13-7-3-5-9-15(13)22/h2-10H,1,11-12H2.
What are the key properties of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 495.36 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2482861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).