1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H26N4OS — CID 27058779

IUPAC1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cc(C(C)(C)C)cc(C)c1CSc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C23H26N4OS/c1-14-11-16(23(3,4)5)12-15(2)18(14)13-29-22-25-24-21-26(6)20(28)17-9-7-8-10-19(17)27(21)22/h7-12H,13H2,1-6H3
InChIKeyJUIDZVOYQIEMFX-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.79
Rot. Bonds3

About 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 27058779) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID27058779
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cc(C(C)(C)C)cc(C)c1CSc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C23H26N4OS/c1-14-11-16(23(3,4)5)12-15(2)18(14)13-29-22-25-24-21-26(6)20(28)17-9-7-8-10-19(17)27(21)22/h7-12H,13H2,1-6H3
InChIKeyJUIDZVOYQIEMFX-UHFFFAOYSA-N
XLogP4.79
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195596
4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60590691
4-methyl-1-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27060148
4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195906
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
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9475321
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-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60561386
N-(3-fluoro-4-methylphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 27059101
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 27058779) is 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1cc(C(C)(C)C)cc(C)c1CSc1nnc2n(C)c(=O)c3ccccc3n12.
What is the InChIKey of 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is JUIDZVOYQIEMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-14-11-16(23(3,4)5)12-15(2)18(14)13-29-22-25-24-21-26(6)20(28)17-9-7-8-10-19(17)27(21)22/h7-12H,13H2,1-6H3.
What are the key properties of 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 406.56 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 27058779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).