2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate

C125H167F3N14O15S2 — CID 54089279

IUPAC2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)NNc2nc(C(F)(F)F)nc3ccccc23)c(C(C)(C)CC)c1.CCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)C(Oc2ccc(S(=O)Oc3ccc(O)cc3)cc2)C(=O)c2ccccc2)c1.COS(=O)Nc1ccccc1C.Cc1ccc(C(C)(C)CC(C)(C)C)cc1.[C-]#[N+]c1cn(N/C(C)=N/C)cc1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.c1ccc2n[nH]nc2c1
InChIInChI=1S/C43H51NO9S.C29H38F3N5O2.C24H38N4O2.C15H24.C8H11NO2S.C6H5N3/c1-3-4-5-6-7-8-9-10-11-12-13-17-30-51-43(48)33-20-29-39(50-2)38(31-33)44-42(47)41(40(46)32-18-15-14-16-19-32)52-35-25-27-37(28-26-35)54(49)53-36-23-21-34(45)22-24-36;1-7-27(3,4)19-14-15-23(21(18-19)28(5,6)8-2)39-17-11-16-33-26(38)37-36-24-20-12-9-10-13-22(20)34-25(35-24)29(30,31)32;1-15-11-18(23(3,4)5)21(19(12-15)24(6,7)8)30-22(29)17-13-28(14-20(17)26-10)27-16(2)25-9;1-12-7-9-13(10-8-12)15(5,6)11-14(2,3)4;1-7-5-3-4-6-8(7)9-12(10)11-2;1-2-4-6-5(3-1)7-9-8-6/h14-16,18-29,31,41,45H,3-13,17,30H2,1-2H3,(H,44,47);9-10,12-15,18H,7-8,11,16-17H2,1-6H3,(H2,33,37,38)(H,34,35,36);13-15,18-19,21H,11-12H2,1-9H3,(H,25,27);7-10H,11H2,1-6H3;3-6,9H,1-2H3;1-4H,(H,7,8,9)
InChIKeyMSSANXWRTFAZOW-UHFFFAOYSA-N
MW2226.92 g/mol
LogP29.96
Rot. Bonds43

About 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate

2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate (PubChem CID 54089279) has the molecular formula C125H167F3N14O15S2 and a molecular weight of 2226.92 g/mol. Its IUPAC name is 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Name2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate
PubChem CID54089279
Molecular FormulaC125H167F3N14O15S2
Molecular Weight2226.92 g/mol
Exact Mass2225.21
IUPAC Name2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)NNc2nc(C(F)(F)F)nc3ccccc23)c(C(C)(C)CC)c1.CCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)C(Oc2ccc(S(=O)Oc3ccc(O)cc3)cc2)C(=O)c2ccccc2)c1.COS(=O)Nc1ccccc1C.Cc1ccc(C(C)(C)CC(C)(C)C)cc1.[C-]#[N+]c1cn(N/C(C)=N/C)cc1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.c1ccc2n[nH]nc2c1
InChIInChI=1S/C43H51NO9S.C29H38F3N5O2.C24H38N4O2.C15H24.C8H11NO2S.C6H5N3/c1-3-4-5-6-7-8-9-10-11-12-13-17-30-51-43(48)33-20-29-39(50-2)38(31-33)44-42(47)41(40(46)32-18-15-14-16-19-32)52-35-25-27-37(28-26-35)54(49)53-36-23-21-34(45)22-24-36;1-7-27(3,4)19-14-15-23(21(18-19)28(5,6)8-2)39-17-11-16-33-26(38)37-36-24-20-12-9-10-13-22(20)34-25(35-24)29(30,31)32;1-15-11-18(23(3,4)5)21(19(12-15)24(6,7)8)30-22(29)17-13-28(14-20(17)26-10)27-16(2)25-9;1-12-7-9-13(10-8-12)15(5,6)11-14(2,3)4;1-7-5-3-4-6-8(7)9-12(10)11-2;1-2-4-6-5(3-1)7-9-8-6/h14-16,18-29,31,41,45H,3-13,17,30H2,1-2H3,(H,44,47);9-10,12-15,18H,7-8,11,16-17H2,1-6H3,(H2,33,37,38)(H,34,35,36);13-15,18-19,21H,11-12H2,1-9H3,(H,25,27);7-10H,11H2,1-6H3;3-6,9H,1-2H3;1-4H,(H,7,8,9)
InChIKeyMSSANXWRTFAZOW-UHFFFAOYSA-N
XLogP29.96
TPSA365.51 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds43
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002226.92
LogP ≤ 529.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate with MolForge

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Related Compounds

2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate
CID 91062654

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate?
The IUPAC name of 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate (CID 54089279) is 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate.
What is the SMILES notation for 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate?
The canonical SMILES for 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate is CCC(C)(C)c1ccc(OCCCNC(=O)NNc2nc(C(F)(F)F)nc3ccccc23)c(C(C)(C)CC)c1.CCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)C(Oc2ccc(S(=O)Oc3ccc(O)cc3)cc2)C(=O)c2ccccc2)c1.COS(=O)Nc1ccccc1C.Cc1ccc(C(C)(C)CC(C)(C)C)cc1.[C-]#[N+]c1cn(N/C(C)=N/C)cc1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate?
The InChIKey is MSSANXWRTFAZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51NO9S.C29H38F3N5O2.C24H38N4O2.C15H24.C8H11NO2S.C6H5N3/c1-3-4-5-6-7-8-9-10-11-12-13-17-30-51-43(48)33-20-29-39(50-2)38(31-33)44-42(47)41(40(46)32-18-15-14-16-19-32)52-35-25-27-37(28-26-35)54(49)53-36-23-21-34(45)22-24-36;1-7-27(3,4)19-14-15-23(21(18-19)28(5,6)8-2)39-17-11-16-33-26(38)37-36-24-20-12-9-10-13-22(20)34-25(35-24)29(30,31)32;1-15-11-18(23(3,4)5)21(19(12-15)24(6,7)8)30-22(29)17-13-28(14-20(17)26-10)27-16(2)25-9;1-12-7-9-13(10-8-12)15(5,6)11-14(2,3)4;1-7-5-3-4-6-8(7)9-12(10)11-2;1-2-4-6-5(3-1)7-9-8-6/h14-16,18-29,31,41,45H,3-13,17,30H2,1-2H3,(H,44,47);9-10,12-15,18H,7-8,11,16-17H2,1-6H3,(H2,33,37,38)(H,34,35,36);13-15,18-19,21H,11-12H2,1-9H3,(H,25,27);7-10H,11H2,1-6H3;3-6,9H,1-2H3;1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate?
2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate has a molecular weight of 2226.92 g/mol, XLogP of 29.96, 43 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 1-[(C,N-dimethylcarbonimidoyl)amino]-4-isocyanopyrrole-3-carboxylate;1-(methoxysulfinylamino)-2-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;tetradecyl 3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-oxo-3-phenylpropanoyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 54089279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).