3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide

C107H101BrN22O18S6 — CID 172936092

About 3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide

3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide (PubChem CID 172936092) has the molecular formula C107H101BrN22O18S6 and a molecular weight of 2255.43 g/mol. Its IUPAC name is 3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide.

Molecular Properties

• Compound Name: 3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide
• PubChem CID: 172936092
• Molecular Formula: C107H101BrN22O18S6
• Molecular Weight: 2255.43 g/mol
• Exact Mass: 2252.52
• IUPAC Name: 3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide
• SMILES: C=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(Br)cc3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc(C)c(N=O)c3)o2)[nH+]1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4cnn(C)c4c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(OC(C)C)c3)o2)n1.CCOc1cccc(-c2ccc(-c3nc(SCC(C)=O)n[nH]3)o2)c1.COc1ccc(-c2ccc(-c3nc(SCC(C)=O)n[nH]3)o2)cc1/C=N/OCc1ccccc1.[OH-]
• InChI: InChI=1S/C24H22N4O4S.C18H19N3O3S.C17H15N5O2S.C17H17N3O3S.C16H14N4O3S.C15H12BrN3O2S.H2O/c1-16(29)15-33-24-26-23(27-28-24)22-11-10-21(32-22)18-8-9-20(30-2)19(12-18)13-25-31-14-17-6-4-3-5-7-17;1-11(2)23-14-6-4-5-13(9-14)15-7-8-16(24-15)17-19-18(21-20-17)25-10-12(3)22;1-10(23)9-25-17-19-16(20-21-17)15-6-5-14(24-15)11-3-4-12-8-18-22(2)13(12)7-11;1-3-22-13-6-4-5-12(9-13)14-7-8-15(23-14)16-18-17(20-19-16)24-10-11(2)21;1-9-3-4-11(7-12(9)20-22)13-5-6-14(23-13)15-17-16(19-18-15)24-8-10(2)21;1-9(20)8-22-15-17-14(18-19-15)13-7-6-12(21-13)10-2-4-11(16)5-3-10;/h3-13H,14-15H2,1-2H3,(H,26,27,28);4-9,11H,10H2,1-3H3,(H,19,20,21);3-8H,9H2,1-2H3,(H,19,20,21);4-9H,3,10H2,1-2H3,(H,18,19,20);3-7H,8H2,1-2H3,(H,17,18,19);2-7,20H,1,8H2,(H,17,18,19);1H2/b25-13+
• InChIKey: RNVUERKXWGMYFQ-PNHACLFMSA-N
• XLogP: 24.30
• TPSA: 561.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 40
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2255.43
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide?

The IUPAC name of 3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide (CID 172936092) is 3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide.

What is the SMILES notation for 3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide?

The canonical SMILES for 3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide is C=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(Br)cc3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc(C)c(N=O)c3)o2)[nH+]1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4cnn(C)c4c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(OC(C)C)c3)o2)n1.CCOc1cccc(-c2ccc(-c3nc(SCC(C)=O)n[nH]3)o2)c1.COc1ccc(-c2ccc(-c3nc(SCC(C)=O)n[nH]3)o2)cc1/C=N/OCc1ccccc1.[OH-].

What is the InChIKey of 3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide?

The InChIKey is RNVUERKXWGMYFQ-PNHACLFMSA-N. The full InChI is InChI=1S/C24H22N4O4S.C18H19N3O3S.C17H15N5O2S.C17H17N3O3S.C16H14N4O3S.C15H12BrN3O2S.H2O/c1-16(29)15-33-24-26-23(27-28-24)22-11-10-21(32-22)18-8-9-20(30-2)19(12-18)13-25-31-14-17-6-4-3-5-7-17;1-11(2)23-14-6-4-5-13(9-14)15-7-8-16(24-15)17-19-18(21-20-17)25-10-12(3)22;1-10(23)9-25-17-19-16(20-21-17)15-6-5-14(24-15)11-3-4-12-8-18-22(2)13(12)7-11;1-3-22-13-6-4-5-12(9-13)14-7-8-15(23-14)16-18-17(20-19-16)24-10-11(2)21;1-9-3-4-11(7-12(9)20-22)13-5-6-14(23-13)15-17-16(19-18-15)24-8-10(2)21;1-9(20)8-22-15-17-14(18-19-15)13-7-6-12(21-13)10-2-4-11(16)5-3-10;/h3-13H,14-15H2,1-2H3,(H,26,27,28);4-9,11H,10H2,1-3H3,(H,19,20,21);3-8H,9H2,1-2H3,(H,19,20,21);4-9H,3,10H2,1-2H3,(H,18,19,20);3-7H,8H2,1-2H3,(H,17,18,19);2-7,20H,1,8H2,(H,17,18,19);1H2/b25-13+;;;;;;.

What are the key properties of 3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide?

3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide has a molecular weight of 2255.43 g/mol, XLogP of 24.30, 40 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide is sourced from PubChem (CID 172936092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).