[2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate

C122H142ClN26O29S7- — CID 90927334

About [2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate

[2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate (PubChem CID 90927334) has the molecular formula C122H142ClN26O29S7- and a molecular weight of 2696.55 g/mol. Its IUPAC name is [2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate.

Molecular Properties

• Compound Name: [2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate
• PubChem CID: 90927334
• Molecular Formula: C122H142ClN26O29S7-
• Molecular Weight: 2696.55 g/mol
• Exact Mass: 2693.82
• IUPAC Name: [2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate
• SMILES: CCN(C(=O)c1cc(OC(C)=O)c2ccccc2c1O)c1ccc(NS(C)(=O)=O)cc1.CCS(=O)(=O)Nc1cccc2c(O)c(NC(=O)C(C)C)cc(Oc3ccc(NC(=O)CC(C)C)cc3)c12.CN(C)C(=O)Oc1c(OS(=O)c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2nc(-c3cc(Cl)ccc3NS(C)(=O)=O)[nH]n12.CS(=O)[O-].[C-]#[N+]c1c(C#N)c2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)n2c1OC(=O)N(C)C.[C-]#[N+]c1c(C(=O)N(C)C)c2nc(-c3ccccc3N)[nH]n2c1OC(=O)N(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C32H47N7O3.C27H33N3O6S.C23H22ClN7O8S3.C22H22N2O6S.C17H15N7O4S.CH4O2S/c1-6-8-10-12-14-18-22-38(23-19-15-13-11-9-7-2)32(41)42-31-27(34-3)26(30(40)37(4)5)29-35-28(36-39(29)31)24-20-16-17-21-25(24)33;1-6-37(34,35)30-21-9-7-8-20-25(21)23(15-22(26(20)32)29-27(33)17(4)5)36-19-12-10-18(11-13-19)28-24(31)14-16(2)3;1-30(2)23(32)38-22-19(39-40(33)15-8-6-14(7-9-15)28-41(3,34)35)17(12-25)21-26-20(27-31(21)22)16-11-13(24)5-10-18(16)29-42(4,36)37;1-4-24(16-11-9-15(10-12-16)23-31(3,28)29)22(27)19-13-20(30-14(2)25)17-7-5-6-8-18(17)21(19)26;1-19-13-12(9-18)15-21-20-14(24(15)16(13)28-17(25)23(2)3)10-6-5-7-11(8-10)22-29(4,26)27;1-4(2)3/h16-17,20-21H,6-15,18-19,22-23,33H2,1-2,4-5H3,(H,35,36);7-13,15-17,30,32H,6,14H2,1-5H3,(H,28,31)(H,29,33);5-11,28-29H,1-4H3,(H,26,27);5-13,23,26H,4H2,1-3H3;5-8,21-22H,2-4H3;1H3,(H,2,3)/p-1
• InChIKey: VWVYWJBMVXJYJW-UHFFFAOYSA-M
• XLogP: 21.31
• TPSA: 742.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 38
• Rotatable Bonds: 46
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2696.55
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate?

The IUPAC name of [2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate (CID 90927334) is [2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate.

What is the SMILES notation for [2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate?

The canonical SMILES for [2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate is CCN(C(=O)c1cc(OC(C)=O)c2ccccc2c1O)c1ccc(NS(C)(=O)=O)cc1.CCS(=O)(=O)Nc1cccc2c(O)c(NC(=O)C(C)C)cc(Oc3ccc(NC(=O)CC(C)C)cc3)c12.CN(C)C(=O)Oc1c(OS(=O)c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2nc(-c3cc(Cl)ccc3NS(C)(=O)=O)[nH]n12.CS(=O)[O-].[C-]#[N+]c1c(C#N)c2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)n2c1OC(=O)N(C)C.[C-]#[N+]c1c(C(=O)N(C)C)c2nc(-c3ccccc3N)[nH]n2c1OC(=O)N(CCCCCCCC)CCCCCCCC.

What is the InChIKey of [2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate?

The InChIKey is VWVYWJBMVXJYJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H47N7O3.C27H33N3O6S.C23H22ClN7O8S3.C22H22N2O6S.C17H15N7O4S.CH4O2S/c1-6-8-10-12-14-18-22-38(23-19-15-13-11-9-7-2)32(41)42-31-27(34-3)26(30(40)37(4)5)29-35-28(36-39(29)31)24-20-16-17-21-25(24)33;1-6-37(34,35)30-21-9-7-8-20-25(21)23(15-22(26(20)32)29-27(33)17(4)5)36-19-12-10-18(11-13-19)28-24(31)14-16(2)3;1-30(2)23(32)38-22-19(39-40(33)15-8-6-14(7-9-15)28-41(3,34)35)17(12-25)21-26-20(27-31(21)22)16-11-13(24)5-10-18(16)29-42(4,36)37;1-4-24(16-11-9-15(10-12-16)23-31(3,28)29)22(27)19-13-20(30-14(2)25)17-7-5-6-8-18(17)21(19)26;1-19-13-12(9-18)15-21-20-14(24(15)16(13)28-17(25)23(2)3)10-6-5-7-11(8-10)22-29(4,26)27;1-4(2)3/h16-17,20-21H,6-15,18-19,22-23,33H2,1-2,4-5H3,(H,35,36);7-13,15-17,30,32H,6,14H2,1-5H3,(H,28,31)(H,29,33);5-11,28-29H,1-4H3,(H,26,27);5-13,23,26H,4H2,1-3H3;5-8,21-22H,2-4H3;1H3,(H,2,3)/p-1.

What are the key properties of [2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate?

[2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate has a molecular weight of 2696.55 g/mol, XLogP of 21.31, 46 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-aminophenyl)-7-(dimethylcarbamoyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-5-(dimethylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl] 4-(methanesulfonamido)benzenesulfinate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[3-[ethyl-[4-(methanesulfonamido)phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] acetate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;methanesulfinate is sourced from PubChem (CID 90927334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).