N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate

C43H46N10O7S2 — CID 91430216

About N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate

N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate (PubChem CID 91430216) has the molecular formula C43H46N10O7S2 and a molecular weight of 879.04 g/mol. Its IUPAC name is N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate.

Molecular Properties

• Compound Name: N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate
• PubChem CID: 91430216
• Molecular Formula: C43H46N10O7S2
• Molecular Weight: 879.04 g/mol
• Exact Mass: 878.30
• IUPAC Name: N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c(=C)n2nc(-c3ccc(C)c(NS(C)(=O)=O)c3)nc12.[C-]#[N+]c1c(S(C)(=O)=O)c(=C)n2nc(-c3ccc(C)c(NC(=O)CC)c3)nc12
• InChI: InChI=1S/C25H29N5O4S.C18H17N5O3S/c1-13-10-15(3)22(16(4)11-13)34-25(31)20-17(5)30-24(21(20)26-6)27-23(28-30)18-9-8-14(2)19(12-18)29-35(7,32)33;1-6-14(24)20-13-9-12(8-7-10(13)2)17-21-18-15(19-4)16(27(5,25)26)11(3)23(18)22-17/h8-9,12-13,15-16,22,29H,5,10-11H2,1-4,7H3;7-9H,3,6H2,1-2,5H3,(H,20,24)
• InChIKey: RMQPIFUGLLEZFO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 204.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.04
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate?

The IUPAC name of N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate (CID 91430216) is N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate.

What is the SMILES notation for N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate?

The canonical SMILES for N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c(=C)n2nc(-c3ccc(C)c(NS(C)(=O)=O)c3)nc12.[C-]#[N+]c1c(S(C)(=O)=O)c(=C)n2nc(-c3ccc(C)c(NC(=O)CC)c3)nc12.

What is the InChIKey of N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate?

The InChIKey is RMQPIFUGLLEZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S.C18H17N5O3S/c1-13-10-15(3)22(16(4)11-13)34-25(31)20-17(5)30-24(21(20)26-6)27-23(28-30)18-9-8-14(2)19(12-18)29-35(7,32)33;1-6-14(24)20-13-9-12(8-7-10(13)2)17-21-18-15(19-4)16(27(5,25)26)11(3)23(18)22-17/h8-9,12-13,15-16,22,29H,5,10-11H2,1-4,7H3;7-9H,3,6H2,1-2,5H3,(H,20,24).

What are the key properties of N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate?

N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate has a molecular weight of 879.04 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate is sourced from PubChem (CID 91430216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).