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

C21H17N5O2S — CID 2121335

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1noc(C)c1CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C21H17N5O2S/c1-13-17(14(2)28-24-13)12-29-21-23-22-20-25(15-8-4-3-5-9-15)19(27)16-10-6-7-11-18(16)26(20)21/h3-11H,12H2,1-2H3
InChIKeyDKCZIRFMIAPPMK-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.93
Rot. Bonds4

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

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2121335) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2121335
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1noc(C)c1CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C21H17N5O2S/c1-13-17(14(2)28-24-13)12-29-21-23-22-20-25(15-8-4-3-5-9-15)19(27)16-10-6-7-11-18(16)26(20)21/h3-11H,12H2,1-2H3
InChIKeyDKCZIRFMIAPPMK-UHFFFAOYSA-N
XLogP3.93
TPSA78.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42984519
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2426631
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-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile
CID 2634173
1-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 43075240
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
3-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 7191416
1-(oxan-2-ylmethylsulfanyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42966744
4-(2,6-dimethylphenyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55525999
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2467481
1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38863077

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2121335) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1noc(C)c1CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is DKCZIRFMIAPPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-13-17(14(2)28-24-13)12-29-21-23-22-20-25(15-8-4-3-5-9-15)19(27)16-10-6-7-11-18(16)26(20)21/h3-11H,12H2,1-2H3.
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 403.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2121335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).