ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate

C52H68N14O6S — CID 160638734

IUPACethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate
SMILESCC.CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(=O)OC3C(C)CC(C)CC3C)=C(C#N)c3nnc(C)n32)c(C)c1.[C-]#[N+]C1=C(C#N)c2nnc(C)n2/C1=N/c1ccc(N(CC)CCOCCO)cc1C
InChIInChI=1S/C29H39N7O4S.C21H23N7O2.C2H6/c1-8-35(12-11-31-41(7,38)39)22-9-10-24(18(3)15-22)32-28-25(23(16-30)27-34-33-21(6)36(27)28)29(37)40-26-19(4)13-17(2)14-20(26)5;1-5-27(8-10-30-11-9-29)16-6-7-18(14(2)12-16)24-21-19(23-4)17(13-22)20-26-25-15(3)28(20)21;1-2/h9-10,15,17,19-20,26,31H,8,11-14H2,1-7H3;6-7,12,29H,5,8-11H2,1-3H3;1-2H3/b32-28-;24-21+;
InChIKeyRIWQTUFWKSAFFQ-FBSWZHFYSA-N
MW1017.27 g/mol
LogP7.26
Rot. Bonds17

About ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate

ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate (PubChem CID 160638734) has the molecular formula C52H68N14O6S and a molecular weight of 1017.27 g/mol. Its IUPAC name is ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate.

Molecular Properties

Compound Nameethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate
PubChem CID160638734
Molecular FormulaC52H68N14O6S
Molecular Weight1017.27 g/mol
Exact Mass1016.52
IUPAC Nameethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate
SMILESCC.CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(=O)OC3C(C)CC(C)CC3C)=C(C#N)c3nnc(C)n32)c(C)c1.[C-]#[N+]C1=C(C#N)c2nnc(C)n2/C1=N/c1ccc(N(CC)CCOCCO)cc1C
InChIInChI=1S/C29H39N7O4S.C21H23N7O2.C2H6/c1-8-35(12-11-31-41(7,38)39)22-9-10-24(18(3)15-22)32-28-25(23(16-30)27-34-33-21(6)36(27)28)29(37)40-26-19(4)13-17(2)14-20(26)5;1-5-27(8-10-30-11-9-29)16-6-7-18(14(2)12-16)24-21-19(23-4)17(13-22)20-26-25-15(3)28(20)21;1-2/h9-10,15,17,19-20,26,31H,8,11-14H2,1-7H3;6-7,12,29H,5,8-11H2,1-3H3;1-2H3/b32-28-;24-21+;
InChIKeyRIWQTUFWKSAFFQ-FBSWZHFYSA-N
XLogP7.26
TPSA246.49 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.27
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate?
The IUPAC name of ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate (CID 160638734) is ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate.
What is the SMILES notation for ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate?
The canonical SMILES for ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate is CC.CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(=O)OC3C(C)CC(C)CC3C)=C(C#N)c3nnc(C)n32)c(C)c1.[C-]#[N+]C1=C(C#N)c2nnc(C)n2/C1=N/c1ccc(N(CC)CCOCCO)cc1C.
What is the InChIKey of ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate?
The InChIKey is RIWQTUFWKSAFFQ-FBSWZHFYSA-N. The full InChI is InChI=1S/C29H39N7O4S.C21H23N7O2.C2H6/c1-8-35(12-11-31-41(7,38)39)22-9-10-24(18(3)15-22)32-28-25(23(16-30)27-34-33-21(6)36(27)28)29(37)40-26-19(4)13-17(2)14-20(26)5;1-5-27(8-10-30-11-9-29)16-6-7-18(14(2)12-16)24-21-19(23-4)17(13-22)20-26-25-15(3)28(20)21;1-2/h9-10,15,17,19-20,26,31H,8,11-14H2,1-7H3;6-7,12,29H,5,8-11H2,1-3H3;1-2H3/b32-28-;24-21+;.
What are the key properties of ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate?
ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate has a molecular weight of 1017.27 g/mol, XLogP of 7.26, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]imino-6-isocyano-3-methylpyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate is sourced from PubChem (CID 160638734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).