sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline

C51H57ClFN12NaO8S2 — CID 165007510

IUPACsodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.[2H]CF.[C-]#[N+]c1ccc(N)cc1C.[C-]#[N+]c1ccc(NS(=O)(=O)c2ccc(OCC)c(-c3nn4c(CCC)nc(C)c4c(=O)[nH]3)c2)cc1C.[H-].[Na+]
InChIInChI=1S/C25H26N6O4S.C17H19ClN4O4S.C8H8N2.CH3F.Na.H/c1-6-8-22-27-16(4)23-25(32)28-24(29-31(22)23)19-14-18(10-12-21(19)35-7-2)36(33,34)30-17-9-11-20(26-5)15(3)13-17;1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(27(18,24)25)7-8-13(12)26-5-2;1-6-5-7(9)3-4-8(6)10-2;1-2;;/h9-14,30H,6-8H2,1-4H3,(H,28,29,32);7-9H,4-6H2,1-3H3,(H,20,21,23);3-5H,9H2,1H3;1H3;;/q;;;;+1;-1/i;;;1D;;
InChIKeyJKBSLBYIZHQKKW-DLWAKCFRSA-N
MW1108.67 g/mol
LogP6.91
Rot. Bonds14

About sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline

sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline (PubChem CID 165007510) has the molecular formula C51H57ClFN12NaO8S2 and a molecular weight of 1108.67 g/mol. Its IUPAC name is sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline.

Molecular Properties

Compound Namesodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline
PubChem CID165007510
Molecular FormulaC51H57ClFN12NaO8S2
Molecular Weight1108.67 g/mol
Exact Mass1107.35
IUPAC Namesodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.[2H]CF.[C-]#[N+]c1ccc(N)cc1C.[C-]#[N+]c1ccc(NS(=O)(=O)c2ccc(OCC)c(-c3nn4c(CCC)nc(C)c4c(=O)[nH]3)c2)cc1C.[H-].[Na+]
InChIInChI=1S/C25H26N6O4S.C17H19ClN4O4S.C8H8N2.CH3F.Na.H/c1-6-8-22-27-16(4)23-25(32)28-24(29-31(22)23)19-14-18(10-12-21(19)35-7-2)36(33,34)30-17-9-11-20(26-5)15(3)13-17;1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(27(18,24)25)7-8-13(12)26-5-2;1-6-5-7(9)3-4-8(6)10-2;1-2;;/h9-14,30H,6-8H2,1-4H3,(H,28,29,32);7-9H,4-6H2,1-3H3,(H,20,21,23);3-5H,9H2,1H3;1H3;;/q;;;;+1;-1/i;;;1D;;
InChIKeyJKBSLBYIZHQKKW-DLWAKCFRSA-N
XLogP6.91
TPSA259.61 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.67
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline?
The IUPAC name of sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline (CID 165007510) is sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline.
What is the SMILES notation for sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline?
The canonical SMILES for sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.[2H]CF.[C-]#[N+]c1ccc(N)cc1C.[C-]#[N+]c1ccc(NS(=O)(=O)c2ccc(OCC)c(-c3nn4c(CCC)nc(C)c4c(=O)[nH]3)c2)cc1C.[H-].[Na+].
What is the InChIKey of sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline?
The InChIKey is JKBSLBYIZHQKKW-DLWAKCFRSA-N. The full InChI is InChI=1S/C25H26N6O4S.C17H19ClN4O4S.C8H8N2.CH3F.Na.H/c1-6-8-22-27-16(4)23-25(32)28-24(29-31(22)23)19-14-18(10-12-21(19)35-7-2)36(33,34)30-17-9-11-20(26-5)15(3)13-17;1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(27(18,24)25)7-8-13(12)26-5-2;1-6-5-7(9)3-4-8(6)10-2;1-2;;/h9-14,30H,6-8H2,1-4H3,(H,28,29,32);7-9H,4-6H2,1-3H3,(H,20,21,23);3-5H,9H2,1H3;1H3;;/q;;;;+1;-1/i;;;1D;;.
What are the key properties of sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline?
sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline has a molecular weight of 1108.67 g/mol, XLogP of 6.91, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;deuterio(fluoro)methane;4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;4-isocyano-3-methylaniline is sourced from PubChem (CID 165007510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).