1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole

C41H49N7O2S2 — CID 158077140

IUPAC1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole
SMILES[3H]c1ccc(C)cc1.[3H]c1ccc(C)cn1.[3H]c1cccc(C)c1.[3H]c1cnc(C)o1.[3H]c1cnc(C)s1.[3H]c1ncc(C)cn1.[3H]c1ncc(C)o1.[3H]c1ncc(C)s1
InChIInChI=1S/2C7H8.C6H7N.C5H6N2.2C4H5NO.2C4H5NS/c2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4/h2*2-6H,1H3;2-5H,1H3;2-4H,1H3;4*2-3H,1H3/i3T;2T;2*4T;4*3T
InChIKeyFMMYIVBSJYTDHC-AXEYIKAFSA-N
MW752.09 g/mol
LogP11.03
Rot. Bonds

About 1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole

1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole (PubChem CID 158077140) has the molecular formula C41H49N7O2S2 and a molecular weight of 752.09 g/mol. Its IUPAC name is 1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole.

Molecular Properties

Compound Name1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole
PubChem CID158077140
Molecular FormulaC41H49N7O2S2
Molecular Weight752.09 g/mol
Exact Mass751.40
IUPAC Name1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole
SMILES[3H]c1ccc(C)cc1.[3H]c1ccc(C)cn1.[3H]c1cccc(C)c1.[3H]c1cnc(C)o1.[3H]c1cnc(C)s1.[3H]c1ncc(C)cn1.[3H]c1ncc(C)o1.[3H]c1ncc(C)s1
InChIInChI=1S/2C7H8.C6H7N.C5H6N2.2C4H5NO.2C4H5NS/c2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4/h2*2-6H,1H3;2-5H,1H3;2-4H,1H3;4*2-3H,1H3/i3T;2T;2*4T;4*3T
InChIKeyFMMYIVBSJYTDHC-AXEYIKAFSA-N
XLogP11.03
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.09
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole with MolForge

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Related Compounds

Ethane;2-(4-methyl-1,3-thiazol-2-yl)-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;2-(1,3-oxazol-2-yl)-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 143976521
benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole
CID 157210642
Bis(2-methyl-1,3-oxazole);bis(1-methylpyrazole);2-methylpyridine;2-methylpyrimidine;2-methyl-1,3-thiazole
CID 157293237
Ethane;2-propan-2-yl-1,3-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 157552958
2-Propan-2-yl-1,3-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 157675158
Ethane;methane;2-propan-2-yl-1,3-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 158347113
ethane;2-methyl-1,3-oxazole;5-methyl-1,3-oxazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;2-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 158521689
2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;2-methylpyrimidine;2-methyl-1,3-thiazole
CID 158604194
2-Ethyl-1,3-oxazole;2-ethylpyridine;2-ethylpyrimidine;2-ethyl-1,3-thiazole
CID 158655434
Ethane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 158753127
Ethane;5-methyl-1,3-oxazole;3-methylpyridine;5-methylpyrimidine;5-methyl-1,3-thiazole
CID 159018347
1-Methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole;1-methyl-2-[2-(1-methylpyrrol-2-yl)ethynyl]pyrrole;2-[2-(1,3-oxazol-2-yl)ethynyl]-1,3-oxazole;4-(2-phenylethynyl)pyridine;2-(2-phenylethynyl)pyrimidine;2-(2-phenylethynyl)thiophene;2-(2-phenylethynyl)-1,3,5-triazine;2-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-thiazole;5-[2-(1,2-thiazol-5-yl)ethynyl]-1,2-thiazole;2-(2-thiophen-2-ylethynyl)-1,3,5-triazine
CID 160536951

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole?
The IUPAC name of 1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole (CID 158077140) is 1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole.
What is the SMILES notation for 1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole?
The canonical SMILES for 1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole is [3H]c1ccc(C)cc1.[3H]c1ccc(C)cn1.[3H]c1cccc(C)c1.[3H]c1cnc(C)o1.[3H]c1cnc(C)s1.[3H]c1ncc(C)cn1.[3H]c1ncc(C)o1.[3H]c1ncc(C)s1.
What is the InChIKey of 1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole?
The InChIKey is FMMYIVBSJYTDHC-AXEYIKAFSA-N. The full InChI is InChI=1S/2C7H8.C6H7N.C5H6N2.2C4H5NO.2C4H5NS/c2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4/h2*2-6H,1H3;2-5H,1H3;2-4H,1H3;4*2-3H,1H3/i3T;2T;2*4T;4*3T.
What are the key properties of 1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole?
1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole has a molecular weight of 752.09 g/mol, XLogP of 11.03, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole is sourced from PubChem (CID 158077140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).