4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

C28H24FN5O4S — CID 135416467

IUPAC4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3cccc(F)c3)nn2C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H24FN5O4S/c1-16-23(25(35)31-21-8-3-4-9-22(21)38-2)24(18-10-12-19(13-11-18)26(36)37)34-27(30-16)32-28(33-34)39-15-17-6-5-7-20(29)14-17/h3-14,24H,15H2,1-2H3,(H,31,35)(H,36,37)(H,30,32,33)
InChIKeyDKZNKNQXMRAQCF-UHFFFAOYSA-N
MW545.60 g/mol
LogP5.34
Rot. Bonds8

About 4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 135416467) has the molecular formula C28H24FN5O4S and a molecular weight of 545.60 g/mol. Its IUPAC name is 4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
PubChem CID135416467
Molecular FormulaC28H24FN5O4S
Molecular Weight545.60 g/mol
Exact Mass545.15
IUPAC Name4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3cccc(F)c3)nn2C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H24FN5O4S/c1-16-23(25(35)31-21-8-3-4-9-22(21)38-2)24(18-10-12-19(13-11-18)26(36)37)34-27(30-16)32-28(33-34)39-15-17-6-5-7-20(29)14-17/h3-14,24H,15H2,1-2H3,(H,31,35)(H,36,37)(H,30,32,33)
InChIKeyDKZNKNQXMRAQCF-UHFFFAOYSA-N
XLogP5.34
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 135416467) is 4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3cccc(F)c3)nn2C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The InChIKey is DKZNKNQXMRAQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4S/c1-16-23(25(35)31-21-8-3-4-9-22(21)38-2)24(18-10-12-19(13-11-18)26(36)37)34-27(30-16)32-28(33-34)39-15-17-6-5-7-20(29)14-17/h3-14,24H,15H2,1-2H3,(H,31,35)(H,36,37)(H,30,32,33).
What are the key properties of 4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 545.60 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 135416467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).