methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

C28H24FN5O3S — CID 135792549

IUPACmethyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1
InChIInChI=1S/C28H24FN5O3S/c1-17-23(25(35)31-21-9-4-3-5-10-21)24(18-12-14-19(15-13-18)26(36)37-2)34-27(30-17)32-28(33-34)38-16-20-8-6-7-11-22(20)29/h3-15,24H,16H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyRGCBMUXDEGSRCR-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.42
Rot. Bonds7

About methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 135792549) has the molecular formula C28H24FN5O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
PubChem CID135792549
Molecular FormulaC28H24FN5O3S
Molecular Weight529.60 g/mol
Exact Mass529.16
IUPAC Namemethyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1
InChIInChI=1S/C28H24FN5O3S/c1-17-23(25(35)31-21-9-4-3-5-10-21)24(18-12-14-19(15-13-18)26(36)37-2)34-27(30-17)32-28(33-34)38-16-20-8-6-7-11-22(20)29/h3-15,24H,16H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyRGCBMUXDEGSRCR-UHFFFAOYSA-N
XLogP5.42
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The IUPAC name of methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 135792549) is methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1.
What is the InChIKey of methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The InChIKey is RGCBMUXDEGSRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3S/c1-17-23(25(35)31-21-9-4-3-5-10-21)24(18-12-14-19(15-13-18)26(36)37-2)34-27(30-17)32-28(33-34)38-16-20-8-6-7-11-22(20)29/h3-15,24H,16H2,1-2H3,(H,31,35)(H,30,32,33).
What are the key properties of methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 529.60 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-(phenylcarbamoyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 135792549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).