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

C99H103F3N26O9S2 — CID 54427134

About 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

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 (PubChem CID 54427134) has the molecular formula C99H103F3N26O9S2 and a molecular weight of 1922.21 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54427134
• Molecular Formula: C99H103F3N26O9S2
• Molecular Weight: 1922.21 g/mol
• Exact Mass: 1920.78
• IUPAC Name: 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
• SMILES: CCOC(=O)c1c(Cc2ccccc2)c(Sc2nnnn2-c2ccccc2)n2c(CCNC(=O)C(CC)Oc3ccc(C)cc3C)n[nH]c12.[C-]#[N+]c1c(C#N)c2[nH]nc(-c3cccc(Cc4cc(C(C)(C)CC(C)(C)C)ccc4C)c3)n2c1OC(=O)N1C(=O)C(C)(C)CN1c1ccccc1.[C-]#[N+]c1c(C(F)(F)F)c(Sc2nnnn2CCC(=O)Nc2ccc(NNC=O)cc2)c2nc(C(C)CC)[nH]n12
• InChI: InChI=1S/C41H43N7O3.C36H38N8O4S.C22H22F3N11O2S/c1-26-18-19-30(40(5,6)24-39(2,3)4)22-29(26)21-27-14-13-15-28(20-27)34-44-45-35-32(23-42)33(43-9)36(47(34)35)51-38(50)48-37(49)41(7,8)25-46(48)31-16-11-10-12-17-31;1-5-28(48-29-18-17-23(3)21-24(29)4)33(45)37-20-19-30-38-39-32-31(35(46)47-6-2)27(22-25-13-9-7-10-14-25)34(43(30)32)49-36-40-41-42-44(36)26-15-11-8-12-16-26;1-4-12(2)18-29-20-17(16(22(23,24)25)19(26-3)36(20)32-18)39-21-31-33-34-35(21)10-9-15(38)28-13-5-7-14(8-6-13)30-27-11-37/h10-20,22,45H,21,24-25H2,1-8H3;7-18,21,28,39H,5-6,19-20,22H2,1-4H3,(H,37,45);5-8,11-12,30H,4,9-10H2,1-2H3,(H,27,37)(H,28,38)(H,29,32)
• InChIKey: WEWSQFRDGGGQMH-UHFFFAOYSA-N
• XLogP: 18.83
• TPSA: 403.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1922.21
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1c(Cc2ccccc2)c(Sc2nnnn2-c2ccccc2)n2c(CCNC(=O)C(CC)Oc3ccc(C)cc3C)n[nH]c12.[C-]#[N+]c1c(C#N)c2[nH]nc(-c3cccc(Cc4cc(C(C)(C)CC(C)(C)C)ccc4C)c3)n2c1OC(=O)N1C(=O)C(C)(C)CN1c1ccccc1.[C-]#[N+]c1c(C(F)(F)F)c(Sc2nnnn2CCC(=O)Nc2ccc(NNC=O)cc2)c2nc(C(C)CC)[nH]n12.

What is the InChIKey of 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?

The InChIKey is WEWSQFRDGGGQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N7O3.C36H38N8O4S.C22H22F3N11O2S/c1-26-18-19-30(40(5,6)24-39(2,3)4)22-29(26)21-27-14-13-15-28(20-27)34-44-45-35-32(23-42)33(43-9)36(47(34)35)51-38(50)48-37(49)41(7,8)25-46(48)31-16-11-10-12-17-31;1-5-28(48-29-18-17-23(3)21-24(29)4)33(45)37-20-19-30-38-39-32-31(35(46)47-6-2)27(22-25-13-9-7-10-14-25)34(43(30)32)49-36-40-41-42-44(36)26-15-11-8-12-16-26;1-4-12(2)18-29-20-17(16(22(23,24)25)19(26-3)36(20)32-18)39-21-31-33-34-35(21)10-9-15(38)28-13-5-7-14(8-6-13)30-27-11-37/h10-20,22,45H,21,24-25H2,1-8H3;7-18,21,28,39H,5-6,19-20,22H2,1-4H3,(H,37,45);5-8,11-12,30H,4,9-10H2,1-2H3,(H,27,37)(H,28,38)(H,29,32).

What are the key properties of 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?

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 has a molecular weight of 1922.21 g/mol, XLogP of 18.83, 32 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54427134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).