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

C38H36Br2N6O4S2 — CID 123817277

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIInChI=1S/2C19H18BrN3O2S/c2*1-19(2,16(24)25)26-18-22-21-17(20)23(18)15-10-9-12(11-7-8-11)13-5-3-4-6-14(13)15/h2*3-6,9-11H,7-8H2,1-2H3,(H,24,25)
InChIKeyPWSVIQAXQUMZLL-UHFFFAOYSA-N
MW864.69 g/mol
LogP10.03
Rot. Bonds10

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

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 123817277) has the molecular formula C38H36Br2N6O4S2 and a molecular weight of 864.69 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID123817277
Molecular FormulaC38H36Br2N6O4S2
Molecular Weight864.69 g/mol
Exact Mass862.06
IUPAC Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIInChI=1S/2C19H18BrN3O2S/c2*1-19(2,16(24)25)26-18-22-21-17(20)23(18)15-10-9-12(11-7-8-11)13-5-3-4-6-14(13)15/h2*3-6,9-11H,7-8H2,1-2H3,(H,24,25)
InChIKeyPWSVIQAXQUMZLL-UHFFFAOYSA-N
XLogP10.03
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.69
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid (CID 123817277) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is PWSVIQAXQUMZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18BrN3O2S/c2*1-19(2,16(24)25)26-18-22-21-17(20)23(18)15-10-9-12(11-7-8-11)13-5-3-4-6-14(13)15/h2*3-6,9-11H,7-8H2,1-2H3,(H,24,25).
What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 864.69 g/mol, XLogP of 10.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 123817277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).