Acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate
C228H248Cl18F6N34O13S4 — CID 158860324
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACacetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate
SMILESCC.CC.CC#N.CC(C)c1c(-c2cscn2)ccc(Cl)c1F.CC(C)c1c(-n2cc(C(=O)O)nn2)ccc(Cl)c1F.CC(C)c1c(-n2cc(O)nn2)ccc(Cl)c1F.CC(C)c1c(-n2cc(S(C)(=O)=O)nn2)ccc(Cl)c1F.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1csnn1.CC(C)c1cc(Cl)ccc1-n1cc(C(=O)O)nn1.CC(C)c1cc(Cl)ccc1-n1cc(S(C)(=O)=O)nn1.CCOC(=O)c1cn(-c2ccc(Cl)c(F)c2C(C)C)nn1.CCOC(=O)c1cn(-c2ccc(Cl)cc2C(C)C)nn1.CCl.Cc1cn(-c2ccc(Cl)c(F)c2C(C)C)nn1.Cc1cn(-c2ccc(Cl)cc2C(C)C)nn1.Cc1cn(-c2ccc(Cl)cc2C(C)C)nn1
InChIInChI=1S/5C15H15Cl.C14H15ClFN3O2.C14H16ClN3O2.C12H13ClFN3O2S.C12H11ClFN3O2.C12H13ClFN3.C12H11ClFNS.C12H14ClN3O2S.C12H12ClN3O2.2C12H14ClN3.C11H11ClFN3O.C11H11ClN2S.C2H3N.2C2H6.CH3Cl/c5*1-11(2)15-10-13(16)8-9-14(15)12-6-4-3-5-7-12;1-4-21-14(20)10-7-19(18-17-10)11-6-5-9(15)13(16)12(11)8(2)3;1-4-20-14(19)12-8-18(17-16-12)13-6-5-10(15)7-11(13)9(2)3;1-7(2)11-9(5-4-8(13)12(11)14)17-6-10(15-16-17)20(3,18)19;1-6(2)10-9(4-3-7(13)11(10)14)17-5-8(12(18)19)15-16-17;1-7(2)11-10(5-4-9(13)12(11)14)17-6-8(3)15-16-17;1-7(2)11-8(10-5-16-6-15-10)3-4-9(13)12(11)14;1-8(2)10-6-9(13)4-5-11(10)16-7-12(14-15-16)19(3,17)18;1-7(2)9-5-8(13)3-4-11(9)16-6-10(12(17)18)14-15-16;2*1-8(2)11-6-10(13)4-5-12(11)16-7-9(3)14-15-16;1-6(2)10-8(4-3-7(12)11(10)13)16-5-9(17)14-15-16;1-7(2)10-5-8(12)3-4-9(10)11-6-15-14-13-11;1-2-3;3*1-2/h5*3-11H,1-2H3;5-8H,4H2,1-3H3;5-9H,4H2,1-3H3;4-7H,1-3H3;3-6H,1-2H3,(H,18,19);4-7H,1-3H3;3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,17,18);2*4-8H,1-3H3;3-6,17H,1-2H3;3-7H,1-2H3;1H3;2*1-2H3;1H3
InChIKeyJAOMPEIMDVSLFD-UHFFFAOYSA-N
MW4553.13 g/mol
LogP68.12
Rot. Bonds42
About Acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate
Acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate (PubChem CID 158860324) has the molecular formula C228H248Cl18F6N34O13S4 and a molecular weight of 4553.13 g/mol. Its IUPAC name is acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate.
Molecular Properties
| Compound Name | Acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate |
|---|---|
| PubChem CID | 158860324 |
| Molecular Formula | C228H248Cl18F6N34O13S4 |
| Molecular Weight | 4553.13 g/mol |
| Exact Mass | 4541.30 |
| IUPAC Name | acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate |
| SMILES | CC.CC.CC#N.CC(C)c1c(-c2cscn2)ccc(Cl)c1F.CC(C)c1c(-n2cc(C(=O)O)nn2)ccc(Cl)c1F.CC(C)c1c(-n2cc(O)nn2)ccc(Cl)c1F.CC(C)c1c(-n2cc(S(C)(=O)=O)nn2)ccc(Cl)c1F.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1csnn1.CC(C)c1cc(Cl)ccc1-n1cc(C(=O)O)nn1.CC(C)c1cc(Cl)ccc1-n1cc(S(C)(=O)=O)nn1.CCOC(=O)c1cn(-c2ccc(Cl)c(F)c2C(C)C)nn1.CCOC(=O)c1cn(-c2ccc(Cl)cc2C(C)C)nn1.CCl.Cc1cn(-c2ccc(Cl)c(F)c2C(C)C)nn1.Cc1cn(-c2ccc(Cl)cc2C(C)C)nn1.Cc1cn(-c2ccc(Cl)cc2C(C)C)nn1 |
| InChI | InChI=1S/5C15H15Cl.C14H15ClFN3O2.C14H16ClN3O2.C12H13ClFN3O2S.C12H11ClFN3O2.C12H13ClFN3.C12H11ClFNS.C12H14ClN3O2S.C12H12ClN3O2.2C12H14ClN3.C11H11ClFN3O.C11H11ClN2S.C2H3N.2C2H6.CH3Cl/c5*1-11(2)15-10-13(16)8-9-14(15)12-6-4-3-5-7-12;1-4-21-14(20)10-7-19(18-17-10)11-6-5-9(15)13(16)12(11)8(2)3;1-4-20-14(19)12-8-18(17-16-12)13-6-5-10(15)7-11(13)9(2)3;1-7(2)11-9(5-4-8(13)12(11)14)17-6-10(15-16-17)20(3,18)19;1-6(2)10-9(4-3-7(13)11(10)14)17-5-8(12(18)19)15-16-17;1-7(2)11-10(5-4-9(13)12(11)14)17-6-8(3)15-16-17;1-7(2)11-8(10-5-16-6-15-10)3-4-9(13)12(11)14;1-8(2)10-6-9(13)4-5-11(10)16-7-12(14-15-16)19(3,17)18;1-7(2)9-5-8(13)3-4-11(9)16-6-10(12(17)18)14-15-16;2*1-8(2)11-6-10(13)4-5-12(11)16-7-9(3)14-15-16;1-6(2)10-8(4-3-7(12)11(10)13)16-5-9(17)14-15-16;1-7(2)10-5-8(12)3-4-9(10)11-6-15-14-13-11;1-2-3;3*1-2/h5*3-11H,1-2H3;5-8H,4H2,1-3H3;5-9H,4H2,1-3H3;4-7H,1-3H3;3-6H,1-2H3,(H,18,19);4-7H,1-3H3;3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,17,18);2*4-8H,1-3H3;3-6,17H,1-2H3;3-7H,1-2H3;1H3;2*1-2H3;1H3 |
| InChIKey | JAOMPEIMDVSLFD-UHFFFAOYSA-N |
| XLogP | 68.12 |
| TPSA | 585.27 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 303 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4553.13 |
| LogP ≤ 5 | 68.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 47 |
Frequently Asked Questions
What is the IUPAC name of Acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate?
The IUPAC name of Acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate (CID 158860324) is acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate.
What is the SMILES notation for Acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate?
The canonical SMILES for Acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate is CC.CC.CC#N.CC(C)c1c(-c2cscn2)ccc(Cl)c1F.CC(C)c1c(-n2cc(C(=O)O)nn2)ccc(Cl)c1F.CC(C)c1c(-n2cc(O)nn2)ccc(Cl)c1F.CC(C)c1c(-n2cc(S(C)(=O)=O)nn2)ccc(Cl)c1F.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1ccccc1.CC(C)c1cc(Cl)ccc1-c1csnn1.CC(C)c1cc(Cl)ccc1-n1cc(C(=O)O)nn1.CC(C)c1cc(Cl)ccc1-n1cc(S(C)(=O)=O)nn1.CCOC(=O)c1cn(-c2ccc(Cl)c(F)c2C(C)C)nn1.CCOC(=O)c1cn(-c2ccc(Cl)cc2C(C)C)nn1.CCl.Cc1cn(-c2ccc(Cl)c(F)c2C(C)C)nn1.Cc1cn(-c2ccc(Cl)cc2C(C)C)nn1.Cc1cn(-c2ccc(Cl)cc2C(C)C)nn1.
What is the InChIKey of Acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate?
The InChIKey is JAOMPEIMDVSLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/5C15H15Cl.C14H15ClFN3O2.C14H16ClN3O2.C12H13ClFN3O2S.C12H11ClFN3O2.C12H13ClFN3.C12H11ClFNS.C12H14ClN3O2S.C12H12ClN3O2.2C12H14ClN3.C11H11ClFN3O.C11H11ClN2S.C2H3N.2C2H6.CH3Cl/c5*1-11(2)15-10-13(16)8-9-14(15)12-6-4-3-5-7-12;1-4-21-14(20)10-7-19(18-17-10)11-6-5-9(15)13(16)12(11)8(2)3;1-4-20-14(19)12-8-18(17-16-12)13-6-5-10(15)7-11(13)9(2)3;1-7(2)11-9(5-4-8(13)12(11)14)17-6-10(15-16-17)20(3,18)19;1-6(2)10-9(4-3-7(13)11(10)14)17-5-8(12(18)19)15-16-17;1-7(2)11-10(5-4-9(13)12(11)14)17-6-8(3)15-16-17;1-7(2)11-8(10-5-16-6-15-10)3-4-9(13)12(11)14;1-8(2)10-6-9(13)4-5-11(10)16-7-12(14-15-16)19(3,17)18;1-7(2)9-5-8(13)3-4-11(9)16-6-10(12(17)18)14-15-16;2*1-8(2)11-6-10(13)4-5-12(11)16-7-9(3)14-15-16;1-6(2)10-8(4-3-7(12)11(10)13)16-5-9(17)14-15-16;1-7(2)10-5-8(12)3-4-9(10)11-6-15-14-13-11;1-2-3;3*1-2/h5*3-11H,1-2H3;5-8H,4H2,1-3H3;5-9H,4H2,1-3H3;4-7H,1-3H3;3-6H,1-2H3,(H,18,19);4-7H,1-3H3;3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,17,18);2*4-8H,1-3H3;3-6,17H,1-2H3;3-7H,1-2H3;1H3;2*1-2H3;1H3.
What are the key properties of Acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate?
Acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate has a molecular weight of 4553.13 g/mol, XLogP of 68.12, 42 rotatable bonds, 3 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for Acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;4-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazol-4-ol;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;ethane;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 158860324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158860324 — identifiers, structure, computed properties (public domain)
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