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

C17H18N6O3S — CID 30241070

IUPAC4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCc3nc(C)no3)nnc12
InChIInChI=1S/C17H18N6O3S/c1-11-18-14(26-21-11)10-27-17-20-19-16-22(8-5-9-25-2)15(24)12-6-3-4-7-13(12)23(16)17/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyGLTRHTWFWFZYBQ-UHFFFAOYSA-N
MW386.44 g/mol
LogP2.06
Rot. Bonds7

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

4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 30241070) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID30241070
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCc3nc(C)no3)nnc12
InChIInChI=1S/C17H18N6O3S/c1-11-18-14(26-21-11)10-27-17-20-19-16-22(8-5-9-25-2)15(24)12-6-3-4-7-13(12)23(16)17/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyGLTRHTWFWFZYBQ-UHFFFAOYSA-N
XLogP2.06
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 30241070) is 4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COCCCn1c(=O)c2ccccc2n2c(SCc3nc(C)no3)nnc12.
What is the InChIKey of 4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is GLTRHTWFWFZYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-11-18-14(26-21-11)10-27-17-20-19-16-22(8-5-9-25-2)15(24)12-6-3-4-7-13(12)23(16)17/h3-4,6-7H,5,8-10H2,1-2H3.
What are the key properties of 4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 386.44 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 30241070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).