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

C52H42Br3N9O5S3-2 — CID 158600397

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

bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 158600397) has the molecular formula C52H42Br3N9O5S3-2 and a molecular weight of 1208.88 g/mol. Its IUPAC name is bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

• Compound Name: bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• PubChem CID: 158600397
• Molecular Formula: C52H42Br3N9O5S3-2
• Molecular Weight: 1208.88 g/mol
• Exact Mass: 1205.00
• IUPAC Name: bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• SMILES: CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C([O-])CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C([O-])CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
• InChI: InChI=1S/C18H16BrN3OS.2C17H14BrN3O2S/c1-11(23)10-24-18-21-20-17(19)22(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16;2*18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h2-5,8-9,12H,6-7,10H2,1H3;2*1-4,7-8,10H,5-6,9H2,(H,22,23)/p-2
• InChIKey: HVOFTMPVGNMCCI-UHFFFAOYSA-L
• XLogP: 10.55
• TPSA: 189.46 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.88
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The IUPAC name of bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 158600397) is bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

What is the SMILES notation for bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The canonical SMILES for bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C([O-])CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C([O-])CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.

What is the InChIKey of bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The InChIKey is HVOFTMPVGNMCCI-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16BrN3OS.2C17H14BrN3O2S/c1-11(23)10-24-18-21-20-17(19)22(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16;2*18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h2-5,8-9,12H,6-7,10H2,1H3;2*1-4,7-8,10H,5-6,9H2,(H,22,23)/p-2.

What are the key properties of bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 1208.88 g/mol, XLogP of 10.55, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 158600397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).