2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone

C22H22N4OS — CID 3227410

IUPAC2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc3c4ccccc4nc(C(C)(C)C)n23)cc1
InChIInChI=1S/C22H22N4OS/c1-14-9-11-15(12-10-14)18(27)13-28-21-25-24-19-16-7-5-6-8-17(16)23-20(26(19)21)22(2,3)4/h5-12H,13H2,1-4H3
InChIKeyPDKKHXIGYPKYIQ-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.86
Rot. Bonds4

About 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone

2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 3227410) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID3227410
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc3c4ccccc4nc(C(C)(C)C)n23)cc1
InChIInChI=1S/C22H22N4OS/c1-14-9-11-15(12-10-14)18(27)13-28-21-25-24-19-16-7-5-6-8-17(16)23-20(26(19)21)22(2,3)4/h5-12H,13H2,1-4H3
InChIKeyPDKKHXIGYPKYIQ-UHFFFAOYSA-N
XLogP4.86
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone with MolForge

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Related Compounds

2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
CID 3227409
2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N,N-diethylacetamide
CID 3227411
1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone
CID 3227421
2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3227437
N-cyclopropyl-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 25300698
(2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide
CID 92733857
1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one
CID 43817151
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 5113267
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide
CID 1430983
3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804973
1-(4-fluorophenyl)-2-(tetrazolo[1,5-c]quinazolin-5-ylsulfanyl)ethanone
CID 5312029
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 25300696

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone (CID 3227410) is 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc3c4ccccc4nc(C(C)(C)C)n23)cc1.
What is the InChIKey of 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is PDKKHXIGYPKYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-14-9-11-15(12-10-14)18(27)13-28-21-25-24-19-16-7-5-6-8-17(16)23-20(26(19)21)22(2,3)4/h5-12H,13H2,1-4H3.
What are the key properties of 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 390.51 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 3227410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).