[2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione

C122H162ClN23O12S — CID 91395321

IUPAC[2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione
SMILESCN1C(=O)CC(=O)N1C.CN1C(=O)CC(=O)N1C.N#Cc1c(C(=O)O)c2nc(-c3cccc(Cl)c3)[nH]n2c1Sc1nnnn1-c1ccccc1.O=C1CC(=O)NN1.[C-]#[N+]c1c(CC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Cc4cc(CCCCCCCC)ccc4OCCCCCCCC)c3)nc2c1CC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C52H78N4O.C37H53N5O3.C20H11ClN8O2S.2C5H8N2O2.C3H4N2O2/c1-12-14-16-18-20-22-24-39-26-28-48(57-29-23-21-19-17-15-13-2)42(32-39)34-41-33-40(27-25-38(41)4)49-54-50-44(47(53-11)36-56(50)55-49)35-43-45(51(5,6)7)30-37(3)31-46(43)52(8,9)10;1-23-20-28(36(5,6)7)26(29(21-23)37(8,9)10)22-27-30(38-11)33(45-34(43)41-16-18-44-19-17-41)42-32(27)39-31(40-42)24-12-14-25(15-13-24)35(2,3)4;21-12-6-4-5-11(9-12)16-23-17-15(19(30)31)14(10-22)18(29(17)25-16)32-20-24-26-27-28(20)13-7-2-1-3-8-13;2*1-6-4(8)3-5(9)7(6)2;6-2-1-3(7)5-4-2/h25-28,32-33,36-37,43,45-46H,12-24,29-31,34-35H2,1-10H3,(H,54,55);12-15,23,26,28-29H,16-22H2,1-10H3,(H,39,40);1-9H,(H,23,25)(H,30,31);2*3H2,1-2H3;1H2,(H,4,6)(H,5,7)
InChIKeySXQYCWGUDRKHEY-UHFFFAOYSA-N
MW2210.31 g/mol
LogP24.92
Rot. Bonds29

About [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione

[2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione (PubChem CID 91395321) has the molecular formula C122H162ClN23O12S and a molecular weight of 2210.31 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione
PubChem CID91395321
Molecular FormulaC122H162ClN23O12S
Molecular Weight2210.31 g/mol
Exact Mass2208.22
IUPAC Name[2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione
SMILESCN1C(=O)CC(=O)N1C.CN1C(=O)CC(=O)N1C.N#Cc1c(C(=O)O)c2nc(-c3cccc(Cl)c3)[nH]n2c1Sc1nnnn1-c1ccccc1.O=C1CC(=O)NN1.[C-]#[N+]c1c(CC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Cc4cc(CCCCCCCC)ccc4OCCCCCCCC)c3)nc2c1CC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C52H78N4O.C37H53N5O3.C20H11ClN8O2S.2C5H8N2O2.C3H4N2O2/c1-12-14-16-18-20-22-24-39-26-28-48(57-29-23-21-19-17-15-13-2)42(32-39)34-41-33-40(27-25-38(41)4)49-54-50-44(47(53-11)36-56(50)55-49)35-43-45(51(5,6)7)30-37(3)31-46(43)52(8,9)10;1-23-20-28(36(5,6)7)26(29(21-23)37(8,9)10)22-27-30(38-11)33(45-34(43)41-16-18-44-19-17-41)42-32(27)39-31(40-42)24-12-14-25(15-13-24)35(2,3)4;21-12-6-4-5-11(9-12)16-23-17-15(19(30)31)14(10-22)18(29(17)25-16)32-20-24-26-27-28(20)13-7-2-1-3-8-13;2*1-6-4(8)3-5(9)7(6)2;6-2-1-3(7)5-4-2/h25-28,32-33,36-37,43,45-46H,12-24,29-31,34-35H2,1-10H3,(H,54,55);12-15,23,26,28-29H,16-22H2,1-10H3,(H,39,40);1-9H,(H,23,25)(H,30,31);2*3H2,1-2H3;1H2,(H,4,6)(H,5,7)
InChIKeySXQYCWGUDRKHEY-UHFFFAOYSA-N
XLogP24.92
TPSA400.12 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002210.31
LogP ≤ 524.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[[2-butan-2-yl-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl]sulfanyl]tetrazol-1-yl]-N-[4-(2-formylhydrazinyl)phenyl]propanamide;[7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] 4,4-dimethyl-5-oxo-2-phenylpyrazolidine-1-carboxylate;ethyl 6-benzyl-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
CID 54427134

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione?
The IUPAC name of [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione (CID 91395321) is [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione.
What is the SMILES notation for [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione?
The canonical SMILES for [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione is CN1C(=O)CC(=O)N1C.CN1C(=O)CC(=O)N1C.N#Cc1c(C(=O)O)c2nc(-c3cccc(Cl)c3)[nH]n2c1Sc1nnnn1-c1ccccc1.O=C1CC(=O)NN1.[C-]#[N+]c1c(CC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Cc4cc(CCCCCCCC)ccc4OCCCCCCCC)c3)nc2c1CC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.
What is the InChIKey of [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione?
The InChIKey is SXQYCWGUDRKHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N4O.C37H53N5O3.C20H11ClN8O2S.2C5H8N2O2.C3H4N2O2/c1-12-14-16-18-20-22-24-39-26-28-48(57-29-23-21-19-17-15-13-2)42(32-39)34-41-33-40(27-25-38(41)4)49-54-50-44(47(53-11)36-56(50)55-49)35-43-45(51(5,6)7)30-37(3)31-46(43)52(8,9)10;1-23-20-28(36(5,6)7)26(29(21-23)37(8,9)10)22-27-30(38-11)33(45-34(43)41-16-18-44-19-17-41)42-32(27)39-31(40-42)24-12-14-25(15-13-24)35(2,3)4;21-12-6-4-5-11(9-12)16-23-17-15(19(30)31)14(10-22)18(29(17)25-16)32-20-24-26-27-28(20)13-7-2-1-3-8-13;2*1-6-4(8)3-5(9)7(6)2;6-2-1-3(7)5-4-2/h25-28,32-33,36-37,43,45-46H,12-24,29-31,34-35H2,1-10H3,(H,54,55);12-15,23,26,28-29H,16-22H2,1-10H3,(H,39,40);1-9H,(H,23,25)(H,30,31);2*3H2,1-2H3;1H2,(H,4,6)(H,5,7).
What are the key properties of [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione?
[2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione has a molecular weight of 2210.31 g/mol, XLogP of 24.92, 29 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-(3-chlorophenyl)-6-cyano-5-(1-phenyltetrazol-5-yl)sulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid;7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenyl)methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole;bis(1,2-dimethylpyrazolidine-3,5-dione);pyrazolidine-3,5-dione is sourced from PubChem (CID 91395321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).