methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate

C26H25FN4O3S — CID 135792374

IUPACmethyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1
InChIInChI=1S/C26H25FN4O3S/c1-26(2)12-19-21(20(32)13-26)22(15-8-10-16(11-9-15)23(33)34-3)31-24(28-19)29-25(30-31)35-14-17-6-4-5-7-18(17)27/h4-11,22H,12-14H2,1-3H3,(H,28,29,30)
InChIKeyTYYDLECCDGOLFT-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.15
Rot. Bonds5

About methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate

methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate (PubChem CID 135792374) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
PubChem CID135792374
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Namemethyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1
InChIInChI=1S/C26H25FN4O3S/c1-26(2)12-19-21(20(32)13-26)22(15-8-10-16(11-9-15)23(33)34-3)31-24(28-19)29-25(30-31)35-14-17-6-4-5-7-18(17)27/h4-11,22H,12-14H2,1-3H3,(H,28,29,30)
InChIKeyTYYDLECCDGOLFT-UHFFFAOYSA-N
XLogP5.15
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate?
The IUPAC name of methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate (CID 135792374) is methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate is COC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1.
What is the InChIKey of methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate?
The InChIKey is TYYDLECCDGOLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-26(2)12-19-21(20(32)13-26)22(15-8-10-16(11-9-15)23(33)34-3)31-24(28-19)29-25(30-31)35-14-17-6-4-5-7-18(17)27/h4-11,22H,12-14H2,1-3H3,(H,28,29,30).
What are the key properties of methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate?
methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate has a molecular weight of 492.58 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate is sourced from PubChem (CID 135792374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).