4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H18N6O3S — CID 25332181

IUPAC4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)c4nc(C)no4)nnc23)c1
InChIInChI=1S/C21H18N6O3S/c1-12(18-22-13(2)25-30-18)31-21-24-23-20-26(14-7-6-8-15(11-14)29-3)19(28)16-9-4-5-10-17(16)27(20)21/h4-12H,1-3H3/t12-/m0/s1
InChIKeyWUYWGARIJIVNIP-LBPRGKRZSA-N
MW434.48 g/mol
LogP3.59
Rot. Bonds5

About 4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 25332181) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID25332181
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)c4nc(C)no4)nnc23)c1
InChIInChI=1S/C21H18N6O3S/c1-12(18-22-13(2)25-30-18)31-21-24-23-20-26(14-7-6-8-15(11-14)29-3)19(28)16-9-4-5-10-17(16)27(20)21/h4-12H,1-3H3/t12-/m0/s1
InChIKeyWUYWGARIJIVNIP-LBPRGKRZSA-N
XLogP3.59
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42885377
4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506813
1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55578086
1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60546705
1-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55579067
2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]benzonitrile
CID 16565066
1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506840
1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506842
1-[2-(4-tert-butylphenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506756
4-(3-methoxyphenyl)-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47003758
4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506825
N-(tert-butylcarbamoyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16506759

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 25332181) is 4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)c4nc(C)no4)nnc23)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is WUYWGARIJIVNIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-12(18-22-13(2)25-30-18)31-21-24-23-20-26(14-7-6-8-15(11-14)29-3)19(28)16-9-4-5-10-17(16)27(20)21/h4-12H,1-3H3/t12-/m0/s1.
What are the key properties of 4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 434.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 25332181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).