2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H18BrN3O2S — CID 139333780

IUPAC2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(C)c1ccc(-n2c(Br)nnc2SCC(=O)O)c2ccccc12
InChIInChI=1S/C18H18BrN3O2S/c1-3-11(2)12-8-9-15(14-7-5-4-6-13(12)14)22-17(19)20-21-18(22)25-10-16(23)24/h4-9,11H,3,10H2,1-2H3,(H,23,24)
InChIKeyCZUIVUDMDURZKA-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.87
Rot. Bonds6

About 2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 139333780) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID139333780
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(C)c1ccc(-n2c(Br)nnc2SCC(=O)O)c2ccccc12
InChIInChI=1S/C18H18BrN3O2S/c1-3-11(2)12-8-9-15(14-7-5-4-6-13(12)14)22-17(19)20-21-18(22)25-10-16(23)24/h4-9,11H,3,10H2,1-2H3,(H,23,24)
InChIKeyCZUIVUDMDURZKA-UHFFFAOYSA-N
XLogP4.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

CID 131844925
CID 131844925
2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 59223210
2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 70904485
2-[[5-methyl-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 58491085
5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid
CID 58491004
2-[[4-(2-bromophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075691
CID 67212686
CID 67212686
bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 91527510
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide
CID 162671520
2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391738
methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 70904452
2-[[4-(2-bromophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075694

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 139333780) is 2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC(C)c1ccc(-n2c(Br)nnc2SCC(=O)O)c2ccccc12.
What is the InChIKey of 2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CZUIVUDMDURZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-3-11(2)12-8-9-15(14-7-5-4-6-13(12)14)22-17(19)20-21-18(22)25-10-16(23)24/h4-9,11H,3,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 420.33 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 139333780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).