2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole)

C78H138N10S3 — CID 158230958

IUPAC2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole)
SMILESCC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1ccn(C(C)(C)C)c1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1csc(C(C)(C)C)c1
InChIInChI=1S/C12H21N.2C12H20S.C11H20N2.C11H19NS.2C10H19N3/c1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;2*1-10(2,3)8-7-12-9(13-8)11(4,5)6;2*1-9(2,3)8-7-13(12-11-8)10(4,5)6/h7-9H,1-6H3;2*7-8H,1-6H3;7H,1-6H3,(H,12,13);3*7H,1-6H3
InChIKeyGEJLEICUVYSXDI-UHFFFAOYSA-N
MW1312.23 g/mol
LogP23.63
Rot. Bonds

About 2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole)

2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole) (PubChem CID 158230958) has the molecular formula C78H138N10S3 and a molecular weight of 1312.23 g/mol. Its IUPAC name is 2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole).

Molecular Properties

Compound Name2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole)
PubChem CID158230958
Molecular FormulaC78H138N10S3
Molecular Weight1312.23 g/mol
Exact Mass1311.03
IUPAC Name2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole)
SMILESCC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1ccn(C(C)(C)C)c1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1csc(C(C)(C)C)c1
InChIInChI=1S/C12H21N.2C12H20S.C11H20N2.C11H19NS.2C10H19N3/c1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;2*1-10(2,3)8-7-12-9(13-8)11(4,5)6;2*1-9(2,3)8-7-13(12-11-8)10(4,5)6/h7-9H,1-6H3;2*7-8H,1-6H3;7H,1-6H3,(H,12,13);3*7H,1-6H3
InChIKeyGEJLEICUVYSXDI-UHFFFAOYSA-N
XLogP23.63
TPSA107.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.23
LogP ≤ 523.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole) with MolForge

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Launch Full Analysis

Related Compounds

5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-(3-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
CID 56710891
2-[6-[5-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole
CID 22031103
7-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-6-methylpyrazolo[5,1-b][1,3]thiazole
CID 58094765
2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole
CID 67946669
5-(5,5-diphenyl-2,4-dihydroisoindol-1-yl)-1,3-thiazole;1-(1H-imidazol-2-yl)-5,5-diphenyl-2,4-dihydroisoindole
CID 69851928
2-benzyl-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine;1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-pentylguanidine
CID 88684170
2-[(2R)-1-methylpyrrolidin-2-yl]-5-[5-[4-[5-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-1H-imidazole
CID 89817223
5-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-6-methylimidazo[2,1-b][1,3]thiazole
CID 118258040
5-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-3,6-dimethylimidazo[2,1-b][1,3]thiazole
CID 118258074
7-[4-(1H-imidazol-2-yl)-5-phenyl-1,3-thiazol-2-yl]-6-methylpyrazolo[5,1-b][1,3]thiazole
CID 118258075
4-[5-(4-pyridin-2-yl-1H-imidazol-2-yl)-1H-triazol-4-yl]-3-[5-(1H-tetrazol-5-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-1,2-thiazole
CID 136161780
2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole
CID 141013787

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole)?
The IUPAC name of 2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole) (CID 158230958) is 2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole).
What is the SMILES notation for 2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole)?
The canonical SMILES for 2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole) is CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1ccn(C(C)(C)C)c1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1csc(C(C)(C)C)c1.
What is the InChIKey of 2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole)?
The InChIKey is GEJLEICUVYSXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N.2C12H20S.C11H20N2.C11H19NS.2C10H19N3/c1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;2*1-10(2,3)8-7-12-9(13-8)11(4,5)6;2*1-9(2,3)8-7-13(12-11-8)10(4,5)6/h7-9H,1-6H3;2*7-8H,1-6H3;7H,1-6H3,(H,12,13);3*7H,1-6H3.
What are the key properties of 2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole)?
2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole) has a molecular weight of 1312.23 g/mol, XLogP of 23.63, 0 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1H-imidazole;1,3-ditert-butylpyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole) is sourced from PubChem (CID 158230958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).