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

C17H13Br2N3O2S — CID 91527510

IUPACbromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)OBr
InChIInChI=1S/C17H13Br2N3O2S/c18-16-20-21-17(25-9-15(23)24-19)22(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
InChIKeySKTXWTLXUFNRTD-UHFFFAOYSA-N
MW483.19 g/mol
LogP5.01
Rot. Bonds5

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

bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 91527510) has the molecular formula C17H13Br2N3O2S and a molecular weight of 483.19 g/mol. Its IUPAC name is bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID91527510
Molecular FormulaC17H13Br2N3O2S
Molecular Weight483.19 g/mol
Exact Mass480.91
IUPAC Namebromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)OBr
InChIInChI=1S/C17H13Br2N3O2S/c18-16-20-21-17(25-9-15(23)24-19)22(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
InChIKeySKTXWTLXUFNRTD-UHFFFAOYSA-N
XLogP5.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.19
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Lesinurad
CID 53465279
Lesinurad Sodium
CID 56928182
Methyl 2-(4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio) acetate
CID 72720796
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylsulfonylacetamide
CID 148004308
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide
CID 162647581
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide
CID 162648307
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylsulfonylacetamide
CID 162649994
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide
CID 162665560
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide
CID 162671520
N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 162672648
2-[[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 57811370
2-[[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 59223194

Frequently Asked Questions

What is the IUPAC name of bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 91527510) is bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)OBr.
What is the InChIKey of bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is SKTXWTLXUFNRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2N3O2S/c18-16-20-21-17(25-9-15(23)24-19)22(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.
What are the key properties of bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 483.19 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 91527510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).