2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H25FN4O2S — CID 135572974

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC(=O)c4ccc(F)cc4)nn32)cc1
InChIInChI=1S/C26H25FN4O2S/c1-15-4-6-17(7-5-15)23-22-19(12-26(2,3)13-20(22)32)28-24-29-25(30-31(23)24)34-14-21(33)16-8-10-18(27)11-9-16/h4-11,23H,12-14H2,1-3H3,(H,28,29,30)
InChIKeyKMXWUVHQWDZIEE-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.36
Rot. Bonds5

About 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135572974) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135572974
Molecular FormulaC26H25FN4O2S
Molecular Weight476.58 g/mol
Exact Mass476.17
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC(=O)c4ccc(F)cc4)nn32)cc1
InChIInChI=1S/C26H25FN4O2S/c1-15-4-6-17(7-5-15)23-22-19(12-26(2,3)13-20(22)32)28-24-29-25(30-31(23)24)34-14-21(33)16-8-10-18(27)11-9-16/h4-11,23H,12-14H2,1-3H3,(H,28,29,30)
InChIKeyKMXWUVHQWDZIEE-UHFFFAOYSA-N
XLogP5.36
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806845
(9R)-9-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807033
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611583
6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160653
(9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806986
2-[(2,4-dimethylphenyl)methylsulfanyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573001
(9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136828450
(9R)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806878
9-(4-fluorophenyl)-6,6-dimethyl-2-pentylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573023
(9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136720272
(9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806990
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806798

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135572974) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC(=O)c4ccc(F)cc4)nn32)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is KMXWUVHQWDZIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-15-4-6-17(7-5-15)23-22-19(12-26(2,3)13-20(22)32)28-24-29-25(30-31(23)24)34-14-21(33)16-8-10-18(27)11-9-16/h4-11,23H,12-14H2,1-3H3,(H,28,29,30).
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 476.58 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135572974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).