1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole

C30H37N13OS — CID 158515831

IUPAC1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole
SMILESCc1cncn1C.Cc1ncnn1C.Cc1ncnn1C.Cn1cncn1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C7H5NO.C7H5NS.C5H8N2.2C4H7N3.C3H5N3/c2*1-2-4-7-6(3-1)8-5-9-7;1-5-3-6-4-7(5)2;2*1-4-5-3-6-7(4)2;1-6-3-4-2-5-6/h2*1-5H;3-4H,1-2H3;2*3H,1-2H3;2-3H,1H3
InChIKeyHLPOXGLRGXHQKV-UHFFFAOYSA-N
MW627.78 g/mol
LogP4.91
Rot. Bonds

About 1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole

1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole (PubChem CID 158515831) has the molecular formula C30H37N13OS and a molecular weight of 627.78 g/mol. Its IUPAC name is 1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole
PubChem CID158515831
Molecular FormulaC30H37N13OS
Molecular Weight627.78 g/mol
Exact Mass627.30
IUPAC Name1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole
SMILESCc1cncn1C.Cc1ncnn1C.Cc1ncnn1C.Cn1cncn1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C7H5NO.C7H5NS.C5H8N2.2C4H7N3.C3H5N3/c2*1-2-4-7-6(3-1)8-5-9-7;1-5-3-6-4-7(5)2;2*1-4-5-3-6-7(4)2;1-6-3-4-2-5-6/h2*1-5H;3-4H,1-2H3;2*3H,1-2H3;2-3H,1H3
InChIKeyHLPOXGLRGXHQKV-UHFFFAOYSA-N
XLogP4.91
TPSA148.87 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

2-[(3-Methylimidazo[2,1-b][1,3]thiazol-6-yl)methylsulfanyl]-1,3-benzoxazole
CID 658403
2-((Imidazo[2,1-b]thiazol-6-ylmethyl)thio)benzo[d]oxazole
CID 2999591
2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-2H-1,3-benzoxazole;2,3-dimethyl-1,3-oxazol-3-ium;1,2-dimethylpyrimidin-1-ium;1,2-dimethyl-5-(trifluoromethyl)pyridin-1-ium;3-methyldithiol-1-ium;2-methyl-1,3-oxazole;2-methylpyrylium;2-methylthiopyrylium;1,2,3-trimethylbenzimidazol-3-ium;1,2,3-trimethyl-2H-imidazole-1,3-diium;1,2,3-trimethylpyrazol-1-ium;1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 160116091
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole
CID 68631177
2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole
CID 141190396
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen
CID 142058365
2-Methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole
CID 157071653
Bis(2,3-dimethylimidazo[1,2-a]pyridine);ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1,3-oxazole;2-methyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole
CID 157088291
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane
CID 157299816
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;1H-imidazole;1,3-oxazole;1,3-thiazole
CID 157315177
1,2-Dimethylbenzimidazole;2,3-dimethylimidazo[4,5-b]pyridine;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-[1,3]oxazolo[5,4-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyltriazolo[4,5-b]pyridine;2-methyltriazolo[4,5-d]pyrimidine
CID 157338423
2,3-Dimethylimidazo[1,2-a]pyridine;bis(2,3-dimethylimidazo[4,5-b]pyridine);ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-[1,3]oxazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[4,5-b]pyridine
CID 157360441

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole?
The IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole (CID 158515831) is 1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole.
What is the SMILES notation for 1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole?
The canonical SMILES for 1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole is Cc1cncn1C.Cc1ncnn1C.Cc1ncnn1C.Cn1cncn1.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole?
The InChIKey is HLPOXGLRGXHQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C7H5NS.C5H8N2.2C4H7N3.C3H5N3/c2*1-2-4-7-6(3-1)8-5-9-7;1-5-3-6-4-7(5)2;2*1-4-5-3-6-7(4)2;1-6-3-4-2-5-6/h2*1-5H;3-4H,1-2H3;2*3H,1-2H3;2-3H,1H3.
What are the key properties of 1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole?
1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole has a molecular weight of 627.78 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole is sourced from PubChem (CID 158515831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).