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

C21H18N6O2S — CID 2663065

IUPAC1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccccc4)o3)nnc12
InChIInChI=1S/C21H18N6O2S/c1-2-12-26-19(28)15-10-6-7-11-16(15)27-20(26)24-25-21(27)30-13-17-22-23-18(29-17)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyYPUKBUYJXXUQKN-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.80
Rot. Bonds6

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

1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2663065) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2663065
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccccc4)o3)nnc12
InChIInChI=1S/C21H18N6O2S/c1-2-12-26-19(28)15-10-6-7-11-16(15)27-20(26)24-25-21(27)30-13-17-22-23-18(29-17)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyYPUKBUYJXXUQKN-UHFFFAOYSA-N
XLogP3.80
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(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-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31721966
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
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
1-[(3,4-dichlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804881
1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565045
4-propyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46805124
3-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 26487114
4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78827136
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9475321
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137279490

Frequently Asked Questions

What is the IUPAC name of 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2663065) is 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccccc4)o3)nnc12.
What is the InChIKey of 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YPUKBUYJXXUQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-2-12-26-19(28)15-10-6-7-11-16(15)27-20(26)24-25-21(27)30-13-17-22-23-18(29-17)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3.
What are the key properties of 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 418.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2663065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).