1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C17H11BrN6O3S — CID 27059231

IUPAC1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccc(Br)o4)o3)nnc12
InChIInChI=1S/C17H11BrN6O3S/c1-23-15(25)9-4-2-3-5-10(9)24-16(23)21-22-17(24)28-8-13-19-20-14(27-13)11-6-7-12(18)26-11/h2-7H,8H2,1H3
InChIKeyRCIUVVQTOPWIPV-UHFFFAOYSA-N
MW459.29 g/mol
LogP3.28
Rot. Bonds4

About 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 27059231) has the molecular formula C17H11BrN6O3S and a molecular weight of 459.29 g/mol. Its IUPAC name is 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID27059231
Molecular FormulaC17H11BrN6O3S
Molecular Weight459.29 g/mol
Exact Mass457.98
IUPAC Name1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccc(Br)o4)o3)nnc12
InChIInChI=1S/C17H11BrN6O3S/c1-23-15(25)9-4-2-3-5-10(9)24-16(23)21-22-17(24)28-8-13-19-20-14(27-13)11-6-7-12(18)26-11/h2-7H,8H2,1H3
InChIKeyRCIUVVQTOPWIPV-UHFFFAOYSA-N
XLogP3.28
TPSA104.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2663065
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9475321
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17435138
4-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24668915
4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195906
4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195596
1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27058779
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308367
4-[(2-methoxyphenyl)methyl]-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35795612
1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35459453
4-methyl-1-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27060568
1-(5-hydroxypentylsulfanyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60613770

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 27059231) is 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccc(Br)o4)o3)nnc12.
What is the InChIKey of 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is RCIUVVQTOPWIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN6O3S/c1-23-15(25)9-4-2-3-5-10(9)24-16(23)21-22-17(24)28-8-13-19-20-14(27-13)11-6-7-12(18)26-11/h2-7H,8H2,1H3.
What are the key properties of 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 459.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 27059231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).