acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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

C180H200Cl14F2N22O9S4 — CID 159353238

IUPACacetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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(-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-c1cn(C)nn1.CC(C)c1cc(Cl)ccc1-c1cscn1.CC(C)c1cc(Cl)ccc1-c1csnn1.CC(C)c1cc(Cl)ccc1-n1cc(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
InChIInChI=1S/5C15H15Cl.C14H15ClFN3O2.C14H16ClN3O2.C12H13ClFN3O2S.C12H14ClN3O2S.C12H14ClN3.C12H12ClNS.C11H12ClN3O.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;1-8(2)10-6-9(13)4-5-11(10)16-7-12(14-15-16)19(3,17)18;1-8(2)11-6-9(13)4-5-10(11)12-7-16(3)15-14-12;1-8(2)11-5-9(13)3-4-10(11)12-6-15-7-14-12;1-7(2)9-5-8(12)3-4-10(9)15-6-11(16)13-14-15;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;4-8H,1-3H3;4-8H,1-3H3;3-8H,1-2H3;3-7,16H,1-2H3;3-7H,1-2H3;1H3;2*1-2H3;1H3
InChIKeyLHPCCDJCFLCGEC-UHFFFAOYSA-N
MW3478.33 g/mol
LogP55.28
Rot. Bonds32

About acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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 159353238) has the molecular formula C180H200Cl14F2N22O9S4 and a molecular weight of 3478.33 g/mol. Its IUPAC name is acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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 Nameacetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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 CID159353238
Molecular FormulaC180H200Cl14F2N22O9S4
Molecular Weight3478.33 g/mol
Exact Mass3469.04
IUPAC Nameacetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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(-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-c1cn(C)nn1.CC(C)c1cc(Cl)ccc1-c1cscn1.CC(C)c1cc(Cl)ccc1-c1csnn1.CC(C)c1cc(Cl)ccc1-n1cc(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
InChIInChI=1S/5C15H15Cl.C14H15ClFN3O2.C14H16ClN3O2.C12H13ClFN3O2S.C12H14ClN3O2S.C12H14ClN3.C12H12ClNS.C11H12ClN3O.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;1-8(2)10-6-9(13)4-5-11(10)16-7-12(14-15-16)19(3,17)18;1-8(2)11-6-9(13)4-5-10(11)12-7-16(3)15-14-12;1-8(2)11-5-9(13)3-4-10(11)12-6-15-7-14-12;1-7(2)9-5-8(12)3-4-10(9)15-6-11(16)13-14-15;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;4-8H,1-3H3;4-8H,1-3H3;3-8H,1-2H3;3-7,16H,1-2H3;3-7H,1-2H3;1H3;2*1-2H3;1H3
InChIKeyLHPCCDJCFLCGEC-UHFFFAOYSA-N
XLogP55.28
TPSA387.83 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds32
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003478.33
LogP ≤ 555.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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 159353238) is acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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(-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-c1cn(C)nn1.CC(C)c1cc(Cl)ccc1-c1cscn1.CC(C)c1cc(Cl)ccc1-c1csnn1.CC(C)c1cc(Cl)ccc1-n1cc(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.
What is the InChIKey of acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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 LHPCCDJCFLCGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/5C15H15Cl.C14H15ClFN3O2.C14H16ClN3O2.C12H13ClFN3O2S.C12H14ClN3O2S.C12H14ClN3.C12H12ClNS.C11H12ClN3O.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;1-8(2)10-6-9(13)4-5-11(10)16-7-12(14-15-16)19(3,17)18;1-8(2)11-6-9(13)4-5-10(11)12-7-16(3)15-14-12;1-8(2)11-5-9(13)3-4-10(11)12-6-15-7-14-12;1-7(2)9-5-8(12)3-4-10(9)15-6-11(16)13-14-15;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;4-8H,1-3H3;4-8H,1-3H3;3-8H,1-2H3;3-7,16H,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;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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 3478.33 g/mol, XLogP of 55.28, 32 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;chloromethane;pentakis(4-chloro-1-phenyl-2-propan-2-ylbenzene);1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;4-(4-chloro-2-propan-2-ylphenyl)thiadiazole;4-(4-chloro-2-propan-2-ylphenyl)-1,3-thiazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;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 159353238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).