5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid

C21H20BrN3O3S — CID 58491004

IUPAC5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid
SMILESCC(CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIInChI=1S/C21H20BrN3O3S/c1-12(19(27)28)10-14(26)11-29-21-24-23-20(22)25(21)18-9-8-15(13-6-7-13)16-4-2-3-5-17(16)18/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,27,28)
InChIKeyLDVSOSYCUKTBTB-UHFFFAOYSA-N
MW474.38 g/mol
LogP4.83
Rot. Bonds8

About 5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid

5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid (PubChem CID 58491004) has the molecular formula C21H20BrN3O3S and a molecular weight of 474.38 g/mol. Its IUPAC name is 5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid
PubChem CID58491004
Molecular FormulaC21H20BrN3O3S
Molecular Weight474.38 g/mol
Exact Mass473.04
IUPAC Name5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid
SMILESCC(CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIInChI=1S/C21H20BrN3O3S/c1-12(19(27)28)10-14(26)11-29-21-24-23-20(22)25(21)18-9-8-15(13-6-7-13)16-4-2-3-5-17(16)18/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,27,28)
InChIKeyLDVSOSYCUKTBTB-UHFFFAOYSA-N
XLogP4.83
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid?
The IUPAC name of 5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid (CID 58491004) is 5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid.
What is the SMILES notation for 5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid?
The canonical SMILES for 5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid is CC(CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.
What is the InChIKey of 5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid?
The InChIKey is LDVSOSYCUKTBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c1-12(19(27)28)10-14(26)11-29-21-24-23-20(22)25(21)18-9-8-15(13-6-7-13)16-4-2-3-5-17(16)18/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,27,28).
What are the key properties of 5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid?
5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid has a molecular weight of 474.38 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid is sourced from PubChem (CID 58491004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).