tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole

C215H322Cl2F6N38O3S11 — CID 159849471

IUPACtert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole
SMILESC.C=C(Cc1csc(C(C)C)n1)OC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnccc1F.CC(C)(C)c1cnccn1.CC(C)(C)c1ncccc1Cl.CC(C)(C)c1ncccc1F.CC(C)(C)c1ncccn1.CC(C)(C)c1nccnc1F.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1cscn1.CC(C)c1nccn1C.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)c1nccs1.CC(C)c1nccs1.CC(C)c1ncn(C)n1.CC(C)c1ncn[nH]1.CC(C)c1ncsc1Cl.CC(C)c1nncs1.CC(C)n1cncn1.Cc1cc(F)c(C(C)(C)C)c(F)c1.Cc1cnc(C(C)C)s1.Cc1cnc(C(C)C)s1.Cc1ncn(C(C)C)n1.Cc1nnc(C(C)C)s1
InChIInChI=1S/C11H14F2.C10H13F.C10H15NOS.C10H14.C9H12ClN.2C9H12FN.2C9H13N.C8H11FN2.2C8H12N2.C7H12N2.2C7H11NS.C7H10O.C7H10S.C6H8ClNS.2C6H11N3.C6H10N2S.C6H9NO.4C6H9NS.2C5H9N3.C5H8N2S.CH4/c1-7-5-8(12)10(9(13)6-7)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-7(2)10-11-9(6-13-10)5-8(3)12-4;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)7-6-11-5-4-8(7)10;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)6-7(9)11-5-4-10-6;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-6(2)7-8-4-5-9(7)3;2*1-5(2)7-8-4-6(3)9-7;2*1-6(2)7-4-3-5-8-7;1-4(2)5-6(7)9-3-8-5;1-5(2)6-7-4-9(3)8-6;1-5(2)9-4-7-6(3)8-9;1-4(2)6-8-7-5(3)9-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-8-4-7-6;3*1-5(2)6-7-3-4-8-6;1-5(2)8-4-6-3-7-8;1-4(2)5-6-3-7-8-5;1-4(2)5-7-6-3-8-5;/h5-6H,1-4H3;4-7H,1-3H3;6-7H,3,5H2,1-2,4H3;4-8H,1-3H3;3*4-6H,1-3H3;2*4-7H,1-3H3;4-5H,1-3H3;2*4-6H,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3;2*3-6H,1-2H3;3-4H,1-2H3;2*4-5H,1-3H3;4H,1-3H3;6*3-5H,1-2H3;3-4H,1-2H3,(H,6,7,8);3-4H,1-2H3;1H4
InChIKeyNPSYWBMFIQJXGR-UHFFFAOYSA-N
MW4024.83 g/mol
LogP64.85
Rot. Bonds21

About tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole

tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 159849471) has the molecular formula C215H322Cl2F6N38O3S11 and a molecular weight of 4024.83 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Nametert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole
PubChem CID159849471
Molecular FormulaC215H322Cl2F6N38O3S11
Molecular Weight4024.83 g/mol
Exact Mass4020.24
IUPAC Nametert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole
SMILESC.C=C(Cc1csc(C(C)C)n1)OC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnccc1F.CC(C)(C)c1cnccn1.CC(C)(C)c1ncccc1Cl.CC(C)(C)c1ncccc1F.CC(C)(C)c1ncccn1.CC(C)(C)c1nccnc1F.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1cscn1.CC(C)c1nccn1C.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)c1nccs1.CC(C)c1nccs1.CC(C)c1ncn(C)n1.CC(C)c1ncn[nH]1.CC(C)c1ncsc1Cl.CC(C)c1nncs1.CC(C)n1cncn1.Cc1cc(F)c(C(C)(C)C)c(F)c1.Cc1cnc(C(C)C)s1.Cc1cnc(C(C)C)s1.Cc1ncn(C(C)C)n1.Cc1nnc(C(C)C)s1
InChIInChI=1S/C11H14F2.C10H13F.C10H15NOS.C10H14.C9H12ClN.2C9H12FN.2C9H13N.C8H11FN2.2C8H12N2.C7H12N2.2C7H11NS.C7H10O.C7H10S.C6H8ClNS.2C6H11N3.C6H10N2S.C6H9NO.4C6H9NS.2C5H9N3.C5H8N2S.CH4/c1-7-5-8(12)10(9(13)6-7)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-7(2)10-11-9(6-13-10)5-8(3)12-4;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)7-6-11-5-4-8(7)10;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)6-7(9)11-5-4-10-6;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-6(2)7-8-4-5-9(7)3;2*1-5(2)7-8-4-6(3)9-7;2*1-6(2)7-4-3-5-8-7;1-4(2)5-6(7)9-3-8-5;1-5(2)6-7-4-9(3)8-6;1-5(2)9-4-7-6(3)8-9;1-4(2)6-8-7-5(3)9-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-8-4-7-6;3*1-5(2)6-7-3-4-8-6;1-5(2)8-4-6-3-7-8;1-4(2)5-6-3-7-8-5;1-4(2)5-7-6-3-8-5;/h5-6H,1-4H3;4-7H,1-3H3;6-7H,3,5H2,1-2,4H3;4-8H,1-3H3;3*4-6H,1-3H3;2*4-7H,1-3H3;4-5H,1-3H3;2*4-6H,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3;2*3-6H,1-2H3;3-4H,1-2H3;2*4-5H,1-3H3;4H,1-3H3;6*3-5H,1-2H3;3-4H,1-2H3,(H,6,7,8);3-4H,1-2H3;1H4
InChIKeyNPSYWBMFIQJXGR-UHFFFAOYSA-N
XLogP64.85
TPSA496.39 Ų
H-Bond Donors1
H-Bond Acceptors51
Rotatable Bonds21
Heavy Atoms275
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004024.83
LogP ≤ 564.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole (CID 159849471) is tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole is C.C=C(Cc1csc(C(C)C)n1)OC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnccc1F.CC(C)(C)c1cnccn1.CC(C)(C)c1ncccc1Cl.CC(C)(C)c1ncccc1F.CC(C)(C)c1ncccn1.CC(C)(C)c1nccnc1F.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1cscn1.CC(C)c1nccn1C.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)c1nccs1.CC(C)c1nccs1.CC(C)c1ncn(C)n1.CC(C)c1ncn[nH]1.CC(C)c1ncsc1Cl.CC(C)c1nncs1.CC(C)n1cncn1.Cc1cc(F)c(C(C)(C)C)c(F)c1.Cc1cnc(C(C)C)s1.Cc1cnc(C(C)C)s1.Cc1ncn(C(C)C)n1.Cc1nnc(C(C)C)s1.
What is the InChIKey of tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is NPSYWBMFIQJXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2.C10H13F.C10H15NOS.C10H14.C9H12ClN.2C9H12FN.2C9H13N.C8H11FN2.2C8H12N2.C7H12N2.2C7H11NS.C7H10O.C7H10S.C6H8ClNS.2C6H11N3.C6H10N2S.C6H9NO.4C6H9NS.2C5H9N3.C5H8N2S.CH4/c1-7-5-8(12)10(9(13)6-7)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-7(2)10-11-9(6-13-10)5-8(3)12-4;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)7-6-11-5-4-8(7)10;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)6-7(9)11-5-4-10-6;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-6(2)7-8-4-5-9(7)3;2*1-5(2)7-8-4-6(3)9-7;2*1-6(2)7-4-3-5-8-7;1-4(2)5-6(7)9-3-8-5;1-5(2)6-7-4-9(3)8-6;1-5(2)9-4-7-6(3)8-9;1-4(2)6-8-7-5(3)9-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-8-4-7-6;3*1-5(2)6-7-3-4-8-6;1-5(2)8-4-6-3-7-8;1-4(2)5-6-3-7-8-5;1-4(2)5-7-6-3-8-5;/h5-6H,1-4H3;4-7H,1-3H3;6-7H,3,5H2,1-2,4H3;4-8H,1-3H3;3*4-6H,1-3H3;2*4-7H,1-3H3;4-5H,1-3H3;2*4-6H,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3;2*3-6H,1-2H3;3-4H,1-2H3;2*4-5H,1-3H3;4H,1-3H3;6*3-5H,1-2H3;3-4H,1-2H3,(H,6,7,8);3-4H,1-2H3;1H4.
What are the key properties of tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole?
tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 4024.83 g/mol, XLogP of 64.85, 21 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2-tert-butyl-3-chloropyridine;2-tert-butyl-1,3-difluoro-5-methylbenzene;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluoropyrazine;2-tert-butyl-3-fluoropyridine;3-tert-butyl-4-fluoropyridine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;5-chloro-4-propan-2-yl-1,3-thiazole;methane;4-(2-methoxyprop-2-enyl)-2-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;bis(5-methyl-2-propan-2-yl-1,3-thiazole);1-methyl-3-propan-2-yl-1,2,4-triazole;3-methyl-1-propan-2-yl-1,2,4-triazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3,4-thiadiazole;tris(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 159849471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).