3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C74H64N18O8S4 — CID 159174624

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1ccc(/C=C/c2ccc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)cc2)cc1.COc1ccc(NC(=O)c2cccc(CSc3n[nH]c(N)n3)c2)cc1OC.O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C28H22N8O3S2.C28H23N5O2S.C18H19N5O3S/c37-27(20-6-4-5-19(15-20)17-40-28-24-16-31-34-26(24)29-18-30-28)33-21-9-11-23(12-10-21)41(38,39)35-25-13-14-32-36(25)22-7-2-1-3-8-22;1-35-24-13-9-20(10-14-24)6-5-19-7-11-23(12-8-19)32-27(34)22-4-2-3-21(15-22)17-36-28-25-16-31-33-26(25)29-18-30-28;1-25-14-7-6-13(9-15(14)26-2)20-16(24)12-5-3-4-11(8-12)10-27-18-21-17(19)22-23-18/h1-16,18,35H,17H2,(H,33,37)(H,29,30,31,34);2-16,18H,17H2,1H3,(H,32,34)(H,29,30,31,33);3-9H,10H2,1-2H3,(H,20,24)(H3,19,21,22,23)/b;6-5+;
InChIKeyKMCSZBFXWGOGHQ-AUNBPGBOSA-N
MW1461.71 g/mol
LogP13.91
Rot. Bonds24

About 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 159174624) has the molecular formula C74H64N18O8S4 and a molecular weight of 1461.71 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID159174624
Molecular FormulaC74H64N18O8S4
Molecular Weight1461.71 g/mol
Exact Mass1460.40
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1ccc(/C=C/c2ccc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)cc2)cc1.COc1ccc(NC(=O)c2cccc(CSc3n[nH]c(N)n3)c2)cc1OC.O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C28H22N8O3S2.C28H23N5O2S.C18H19N5O3S/c37-27(20-6-4-5-19(15-20)17-40-28-24-16-31-34-26(24)29-18-30-28)33-21-9-11-23(12-10-21)41(38,39)35-25-13-14-32-36(25)22-7-2-1-3-8-22;1-35-24-13-9-20(10-14-24)6-5-19-7-11-23(12-8-19)32-27(34)22-4-2-3-21(15-22)17-36-28-25-16-31-33-26(25)29-18-30-28;1-25-14-7-6-13(9-15(14)26-2)20-16(24)12-5-3-4-11(8-12)10-27-18-21-17(19)22-23-18/h1-16,18,35H,17H2,(H,33,37)(H,29,30,31,34);2-16,18H,17H2,1H3,(H,32,34)(H,29,30,31,33);3-9H,10H2,1-2H3,(H,20,24)(H3,19,21,22,23)/b;6-5+;
InChIKeyKMCSZBFXWGOGHQ-AUNBPGBOSA-N
XLogP13.91
TPSA355.49 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001461.71
LogP ≤ 513.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597609
3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline
CID 157346461
N-(4-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 157948161
N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 158335272
N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 159515298
N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 159609171
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9H-fluoren-2-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 160664958
CID 161016941
CID 161016941
CID 161995274
CID 161995274

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 159174624) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is COc1ccc(/C=C/c2ccc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)cc2)cc1.COc1ccc(NC(=O)c2cccc(CSc3n[nH]c(N)n3)c2)cc1OC.O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is KMCSZBFXWGOGHQ-AUNBPGBOSA-N. The full InChI is InChI=1S/C28H22N8O3S2.C28H23N5O2S.C18H19N5O3S/c37-27(20-6-4-5-19(15-20)17-40-28-24-16-31-34-26(24)29-18-30-28)33-21-9-11-23(12-10-21)41(38,39)35-25-13-14-32-36(25)22-7-2-1-3-8-22;1-35-24-13-9-20(10-14-24)6-5-19-7-11-23(12-8-19)32-27(34)22-4-2-3-21(15-22)17-36-28-25-16-31-33-26(25)29-18-30-28;1-25-14-7-6-13(9-15(14)26-2)20-16(24)12-5-3-4-11(8-12)10-27-18-21-17(19)22-23-18/h1-16,18,35H,17H2,(H,33,37)(H,29,30,31,34);2-16,18H,17H2,1H3,(H,32,34)(H,29,30,31,33);3-9H,10H2,1-2H3,(H,20,24)(H3,19,21,22,23)/b;6-5+;.
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 1461.71 g/mol, XLogP of 13.91, 24 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 159174624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).