2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid

C24H26FN3O5S — CID 67549486

IUPAC2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCn1c(COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)nn(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C24H26FN3O5S/c1-4-13-27-20(26-28(23(27)32)14-16-5-9-18(25)10-6-16)15-33-21(29)17-7-11-19(12-8-17)34-24(2,3)22(30)31/h5-12H,4,13-15H2,1-3H3,(H,30,31)
InChIKeyZZSVUIOPJRCHHF-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.95
Rot. Bonds10

About 2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 67549486) has the molecular formula C24H26FN3O5S and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID67549486
Molecular FormulaC24H26FN3O5S
Molecular Weight487.55 g/mol
Exact Mass487.16
IUPAC Name2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCn1c(COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)nn(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C24H26FN3O5S/c1-4-13-27-20(26-28(23(27)32)14-16-5-9-18(25)10-6-16)15-33-21(29)17-7-11-19(12-8-17)34-24(2,3)22(30)31/h5-12H,4,13-15H2,1-3H3,(H,30,31)
InChIKeyZZSVUIOPJRCHHF-UHFFFAOYSA-N
XLogP3.95
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 67549486) is 2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid is CCCn1c(COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)nn(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is ZZSVUIOPJRCHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5S/c1-4-13-27-20(26-28(23(27)32)14-16-5-9-18(25)10-6-16)15-33-21(29)17-7-11-19(12-8-17)34-24(2,3)22(30)31/h5-12H,4,13-15H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 487.55 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-fluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 67549486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).