(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate

C22H28N4O3S — CID 55441539

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate
SMILESCC1CCC(C(C)C)C(OC(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)C1
InChIInChI=1S/C22H28N4O3S/c1-13(2)15-10-9-14(3)11-18(15)29-19(27)12-30-22-24-23-21-25(4)20(28)16-7-5-6-8-17(16)26(21)22/h5-8,13-15,18H,9-12H2,1-4H3
InChIKeyUWQVDMFOAAQIBG-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.68
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate (PubChem CID 55441539) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate
PubChem CID55441539
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate
SMILESCC1CCC(C(C)C)C(OC(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)C1
InChIInChI=1S/C22H28N4O3S/c1-13(2)15-10-9-14(3)11-18(15)29-19(27)12-30-22-24-23-21-25(4)20(28)16-7-5-6-8-17(16)26(21)22/h5-8,13-15,18H,9-12H2,1-4H3
InChIKeyUWQVDMFOAAQIBG-UHFFFAOYSA-N
XLogP3.68
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7416630
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374375
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7897484
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11926041
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11926039
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60601711
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 11892607
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 98298671
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7799625
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 11930509
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 11930511
1-(5-hydroxypentylsulfanyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60613770

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate (CID 55441539) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate is CC1CCC(C(C)C)C(OC(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate?
The InChIKey is UWQVDMFOAAQIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-13(2)15-10-9-14(3)11-18(15)29-19(27)12-30-22-24-23-21-25(4)20(28)16-7-5-6-8-17(16)26(21)22/h5-8,13-15,18H,9-12H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate has a molecular weight of 428.56 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate is sourced from PubChem (CID 55441539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).