2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride

C88H75Br5Cl3N15O7S6 — CID 158421396

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride
SMILESCC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(Cl)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=S(Cl)Cl
InChIInChI=1S/3C18H16BrN3OS.C17H13BrClN3OS.C17H14BrN3O2S.Cl2OS/c3*1-11(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;18-16-20-21-17(24-9-15(19)23)22(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;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;1-4(2)3/h3*2-5,8-9,12H,6-7,10H2,1H3;1-4,7-8,10H,5-6,9H2;1-4,7-8,10H,5-6,9H2,(H,22,23);
InChIKeyHANMGJBIGMLXDN-UHFFFAOYSA-N
MW2152.95 g/mol
LogP24.42
Rot. Bonds25

About 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride (PubChem CID 158421396) has the molecular formula C88H75Br5Cl3N15O7S6 and a molecular weight of 2152.95 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride
PubChem CID158421396
Molecular FormulaC88H75Br5Cl3N15O7S6
Molecular Weight2152.95 g/mol
Exact Mass2144.93
IUPAC Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride
SMILESCC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(Cl)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=S(Cl)Cl
InChIInChI=1S/3C18H16BrN3OS.C17H13BrClN3OS.C17H14BrN3O2S.Cl2OS/c3*1-11(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;18-16-20-21-17(24-9-15(19)23)22(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;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;1-4(2)3/h3*2-5,8-9,12H,6-7,10H2,1H3;1-4,7-8,10H,5-6,9H2;1-4,7-8,10H,5-6,9H2,(H,22,23);
InChIKeyHANMGJBIGMLXDN-UHFFFAOYSA-N
XLogP24.42
TPSA276.20 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002152.95
LogP ≤ 524.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride with MolForge

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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]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride (CID 158421396) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride is CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(Cl)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=S(Cl)Cl.
What is the InChIKey of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride?
The InChIKey is HANMGJBIGMLXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H16BrN3OS.C17H13BrClN3OS.C17H14BrN3O2S.Cl2OS/c3*1-11(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;18-16-20-21-17(24-9-15(19)23)22(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;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;1-4(2)3/h3*2-5,8-9,12H,6-7,10H2,1H3;1-4,7-8,10H,5-6,9H2;1-4,7-8,10H,5-6,9H2,(H,22,23);.
What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride has a molecular weight of 2152.95 g/mol, XLogP of 24.42, 25 rotatable bonds, 1 hydrogen bond donors, and 26 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]acetic acid;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl chloride;tris(1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one);thionyl dichloride is sourced from PubChem (CID 158421396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).