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

C17H13BrN3NaO2S — CID 56928182

IUPACsodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[Na+]
InChIInChI=1S/C17H14BrN3O2S.Na/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;/h1-4,7-8,10H,5-6,9H2,(H,22,23);/q;+1/p-1
InChIKeyFVYMVLTWIBGEMC-UHFFFAOYSA-M
MW426.27 g/mol
LogP-0.09
Rot. Bonds5

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

sodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 56928182) has the molecular formula C17H13BrN3NaO2S and a molecular weight of 426.27 g/mol. Its IUPAC name is sodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namesodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID56928182
Molecular FormulaC17H13BrN3NaO2S
Molecular Weight426.27 g/mol
Exact Mass424.98
IUPAC Namesodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[Na+]
InChIInChI=1S/C17H14BrN3O2S.Na/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;/h1-4,7-8,10H,5-6,9H2,(H,22,23);/q;+1/p-1
InChIKeyFVYMVLTWIBGEMC-UHFFFAOYSA-M
XLogP-0.09
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of sodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 56928182) is sodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for sodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for sodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C([O-])CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[Na+].
What is the InChIKey of sodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is FVYMVLTWIBGEMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14BrN3O2S.Na/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;/h1-4,7-8,10H,5-6,9H2,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
sodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 426.27 g/mol, XLogP of -0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 56928182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).