methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate

C19H20BrN3O2S — CID 70904452

IUPACmethyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
SMILESCCc1ccc(-n2c(Br)nnc2SC(C)(C)C(=O)OC)c2ccccc12
InChIInChI=1S/C19H20BrN3O2S/c1-5-12-10-11-15(14-9-7-6-8-13(12)14)23-17(20)21-22-18(23)26-19(2,3)16(24)25-4/h6-11H,5H2,1-4H3
InChIKeyZQZLUPFVVXKMIS-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.79
Rot. Bonds5

About methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate

methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate (PubChem CID 70904452) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
PubChem CID70904452
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Namemethyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
SMILESCCc1ccc(-n2c(Br)nnc2SC(C)(C)C(=O)OC)c2ccccc12
InChIInChI=1S/C19H20BrN3O2S/c1-5-12-10-11-15(14-9-7-6-8-13(12)14)23-17(20)21-22-18(23)26-19(2,3)16(24)25-4/h6-11H,5H2,1-4H3
InChIKeyZQZLUPFVVXKMIS-UHFFFAOYSA-N
XLogP4.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate (CID 70904452) is methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate is CCc1ccc(-n2c(Br)nnc2SC(C)(C)C(=O)OC)c2ccccc12.
What is the InChIKey of methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is ZQZLUPFVVXKMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-5-12-10-11-15(14-9-7-6-8-13(12)14)23-17(20)21-22-18(23)26-19(2,3)16(24)25-4/h6-11H,5H2,1-4H3.
What are the key properties of methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 434.36 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 70904452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).