(2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate

C44H60N7O4S- — CID 161054206

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate
SMILESCS(=O)[O-].[C-]#[N+]C1=C(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)nn2/C1=N/c1ccc(N(CC)C(=C)N)cc1C
InChIInChI=1S/C43H57N7O2.CH4O2S/c1-15-49(27(4)44)30-20-21-33(26(3)24-30)46-39-35(45-14)34(38-47-37(48-50(38)39)28-16-18-29(19-17-28)41(5,6)7)40(51)52-36-31(42(8,9)10)22-25(2)23-32(36)43(11,12)13;1-4(2)3/h16-21,24-25,31-32,36H,4,15,22-23,44H2,1-3,5-13H3;1H3,(H,2,3)/p-1/b46-39+;
InChIKeyTVLCGJAVYPKLCM-JLIJNSFASA-M
MW783.08 g/mol
LogP9.19
Rot. Bonds7

About (2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate (PubChem CID 161054206) has the molecular formula C44H60N7O4S- and a molecular weight of 783.08 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate
PubChem CID161054206
Molecular FormulaC44H60N7O4S-
Molecular Weight783.08 g/mol
Exact Mass782.44
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate
SMILESCS(=O)[O-].[C-]#[N+]C1=C(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)nn2/C1=N/c1ccc(N(CC)C(=C)N)cc1C
InChIInChI=1S/C43H57N7O2.CH4O2S/c1-15-49(27(4)44)30-20-21-33(26(3)24-30)46-39-35(45-14)34(38-47-37(48-50(38)39)28-16-18-29(19-17-28)41(5,6)7)40(51)52-36-31(42(8,9)10)22-25(2)23-32(36)43(11,12)13;1-4(2)3/h16-21,24-25,31-32,36H,4,15,22-23,44H2,1-3,5-13H3;1H3,(H,2,3)/p-1/b46-39+;
InChIKeyTVLCGJAVYPKLCM-JLIJNSFASA-M
XLogP9.19
TPSA143.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.08
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20746269
(2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 59211540
(2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58856840
(2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58838983
5-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[5-methyl-2-[2-(4-methylphenoxy)ethoxy]phenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 136603850
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 91237314
2-[4-[[6-tert-butyl-2-(4-methylphenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethyl-3-methylanilino]ethanol
CID 58693435
2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine
CID 58880700
ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20606911
(2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20731345
1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate
CID 101149312
ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
CID 82168426

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate (CID 161054206) is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate is CS(=O)[O-].[C-]#[N+]C1=C(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)nn2/C1=N/c1ccc(N(CC)C(=C)N)cc1C.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate?
The InChIKey is TVLCGJAVYPKLCM-JLIJNSFASA-M. The full InChI is InChI=1S/C43H57N7O2.CH4O2S/c1-15-49(27(4)44)30-20-21-33(26(3)24-30)46-39-35(45-14)34(38-47-37(48-50(38)39)28-16-18-29(19-17-28)41(5,6)7)40(51)52-36-31(42(8,9)10)22-25(2)23-32(36)43(11,12)13;1-4(2)3/h16-21,24-25,31-32,36H,4,15,22-23,44H2,1-3,5-13H3;1H3,(H,2,3)/p-1/b46-39+;.
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate?
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate has a molecular weight of 783.08 g/mol, XLogP of 9.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate is sourced from PubChem (CID 161054206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).