3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine

C130H109BrFN25O10S6 — CID 157175367

About 3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine

3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 157175367) has the molecular formula C130H109BrFN25O10S6 and a molecular weight of 2472.77 g/mol. Its IUPAC name is 3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
• PubChem CID: 157175367
• Molecular Formula: C130H109BrFN25O10S6
• Molecular Weight: 2472.77 g/mol
• Exact Mass: 2469.63
• IUPAC Name: 3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
• SMILES: C=CCn1c(SCc2cccc3ccccc23)nnc1-c1cccnc1.CCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2-c2cccnc2)cc1.Cc1ccc(-n2c(SCC(=O)CCc3ccco3)nnc2-c2cccnc2)c(C)c1.Fc1ccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1.O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Br)cc1.O=[N+]([O-])c1ccc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1
• InChI: InChI=1S/C26H22N4O3S.C23H22N4O2S.C21H17N5O2S.C21H18N4S.C20H15BrN4O2S.C19H15FN4OS/c1-3-32-21-9-7-20(8-10-21)30-25(18-5-4-12-27-15-18)28-29-26(30)34-16-19-14-24(31)33-23-13-17(2)6-11-22(19)23;1-16-7-10-21(17(2)13-16)27-22(18-5-3-11-24-14-18)25-26-23(27)30-15-19(28)8-9-20-6-4-12-29-20;27-26(28)19-10-8-17(9-11-19)15-29-21-24-23-20(18-7-4-12-22-13-18)25(21)14-16-5-2-1-3-6-16;1-2-13-25-20(17-10-6-12-22-14-17)23-24-21(25)26-15-18-9-5-8-16-7-3-4-11-19(16)18;21-16-7-5-14(6-8-16)18(26)13-28-20-24-23-19(15-3-1-9-22-11-15)25(20)12-17-4-2-10-27-17;20-16-7-5-14(6-8-16)13-26-19-23-22-18(15-3-1-9-21-11-15)24(19)12-17-4-2-10-25-17/h4-15H,3,16H2,1-2H3;3-7,10-14H,8-9,15H2,1-2H3;1-13H,14-15H2;2-12,14H,1,13,15H2;1-11H,12-13H2;1-11H,12-13H2
• InChIKey: BCRUDZQGLYWZPV-UHFFFAOYSA-N
• XLogP: 28.96
• TPSA: 417.74 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 41
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2472.77
LogP ≤ 5	28.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?

The IUPAC name of 3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine (CID 157175367) is 3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine.

What is the SMILES notation for 3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?

The canonical SMILES for 3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine is C=CCn1c(SCc2cccc3ccccc23)nnc1-c1cccnc1.CCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2-c2cccnc2)cc1.Cc1ccc(-n2c(SCC(=O)CCc3ccco3)nnc2-c2cccnc2)c(C)c1.Fc1ccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1.O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Br)cc1.O=[N+]([O-])c1ccc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1.

What is the InChIKey of 3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?

The InChIKey is BCRUDZQGLYWZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S.C23H22N4O2S.C21H17N5O2S.C21H18N4S.C20H15BrN4O2S.C19H15FN4OS/c1-3-32-21-9-7-20(8-10-21)30-25(18-5-4-12-27-15-18)28-29-26(30)34-16-19-14-24(31)33-23-13-17(2)6-11-22(19)23;1-16-7-10-21(17(2)13-16)27-22(18-5-3-11-24-14-18)25-26-23(27)30-15-19(28)8-9-20-6-4-12-29-20;27-26(28)19-10-8-17(9-11-19)15-29-21-24-23-20(18-7-4-12-22-13-18)25(21)14-16-5-2-1-3-6-16;1-2-13-25-20(17-10-6-12-22-14-17)23-24-21(25)26-15-18-9-5-8-16-7-3-4-11-19(16)18;21-16-7-5-14(6-8-16)18(26)13-28-20-24-23-19(15-3-1-9-22-11-15)25(20)12-17-4-2-10-27-17;20-16-7-5-14(6-8-16)13-26-19-23-22-18(15-3-1-9-21-11-15)24(19)12-17-4-2-10-25-17/h4-15H,3,16H2,1-2H3;3-7,10-14H,8-9,15H2,1-2H3;1-13H,14-15H2;2-12,14H,1,13,15H2;1-11H,12-13H2;1-11H,12-13H2.

What are the key properties of 3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?

3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 2472.77 g/mol, XLogP of 28.96, 41 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine;1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone;1-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(furan-2-yl)butan-2-one;4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one;3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;3-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 157175367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).