2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole

C81H95ClN14O3S2 — CID 159787625

IUPAC2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole
SMILESCC1=Nc2ccccc2C1.CCn1c(C)nc(C)c1C.COc1cccc(C)n1.Cc1cccc(Cl)n1.Cc1cnc(C)[nH]1.Cc1coc(C)n1.Cc1csc(C)n1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.c1c2c(nc3c1CCC3)CCC2.c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C11H13N.C9H8N2.C9H9N.C8H14N2.C8H7NO.C8H7NS.C7H9NO.C6H6ClN.C5H8N2.C5H7NO.C5H7NS/c1-3-8-7-9-4-2-6-11(9)12-10(8)5-1;1-2-4-8(5-3-1)9-10-6-7-11-9;1-7-6-8-4-2-3-5-9(8)10-7;1-5-10-7(3)6(2)9-8(10)4;2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-4-3-5-7(8-6)9-2;1-5-3-2-4-6(7)8-5;1-4-3-6-5(2)7-4;2*1-4-3-7-5(2)6-4/h7H,1-6H2;1-7H,(H,10,11);2-5H,6H2,1H3;5H2,1-4H3;2*2-5H,1H3;3-5H,1-2H3;2-4H,1H3;3H,1-2H3,(H,6,7);2*3H,1-2H3
InChIKeyNIDPNUABIRGRGL-UHFFFAOYSA-N
MW1412.33 g/mol
LogP20.56
Rot. Bonds3

About 2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole

2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole (PubChem CID 159787625) has the molecular formula C81H95ClN14O3S2 and a molecular weight of 1412.33 g/mol. Its IUPAC name is 2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole.

Molecular Properties

Compound Name2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole
PubChem CID159787625
Molecular FormulaC81H95ClN14O3S2
Molecular Weight1412.33 g/mol
Exact Mass1410.68
IUPAC Name2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole
SMILESCC1=Nc2ccccc2C1.CCn1c(C)nc(C)c1C.COc1cccc(C)n1.Cc1cccc(Cl)n1.Cc1cnc(C)[nH]1.Cc1coc(C)n1.Cc1csc(C)n1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.c1c2c(nc3c1CCC3)CCC2.c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C11H13N.C9H8N2.C9H9N.C8H14N2.C8H7NO.C8H7NS.C7H9NO.C6H6ClN.C5H8N2.C5H7NO.C5H7NS/c1-3-8-7-9-4-2-6-11(9)12-10(8)5-1;1-2-4-8(5-3-1)9-10-6-7-11-9;1-7-6-8-4-2-3-5-9(8)10-7;1-5-10-7(3)6(2)9-8(10)4;2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-4-3-5-7(8-6)9-2;1-5-3-2-4-6(7)8-5;1-4-3-6-5(2)7-4;2*1-4-3-7-5(2)6-4/h7H,1-6H2;1-7H,(H,10,11);2-5H,6H2,1H3;5H2,1-4H3;2*2-5H,1H3;3-5H,1-2H3;2-4H,1H3;3H,1-2H3,(H,6,7);2*3H,1-2H3
InChIKeyNIDPNUABIRGRGL-UHFFFAOYSA-N
XLogP20.56
TPSA213.28 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds3
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001412.33
LogP ≤ 520.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole?
The IUPAC name of 2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole (CID 159787625) is 2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole.
What is the SMILES notation for 2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole?
The canonical SMILES for 2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole is CC1=Nc2ccccc2C1.CCn1c(C)nc(C)c1C.COc1cccc(C)n1.Cc1cccc(Cl)n1.Cc1cnc(C)[nH]1.Cc1coc(C)n1.Cc1csc(C)n1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.c1c2c(nc3c1CCC3)CCC2.c1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of 2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole?
The InChIKey is NIDPNUABIRGRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C9H8N2.C9H9N.C8H14N2.C8H7NO.C8H7NS.C7H9NO.C6H6ClN.C5H8N2.C5H7NO.C5H7NS/c1-3-8-7-9-4-2-6-11(9)12-10(8)5-1;1-2-4-8(5-3-1)9-10-6-7-11-9;1-7-6-8-4-2-3-5-9(8)10-7;1-5-10-7(3)6(2)9-8(10)4;2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-4-3-5-7(8-6)9-2;1-5-3-2-4-6(7)8-5;1-4-3-6-5(2)7-4;2*1-4-3-7-5(2)6-4/h7H,1-6H2;1-7H,(H,10,11);2-5H,6H2,1H3;5H2,1-4H3;2*2-5H,1H3;3-5H,1-2H3;2-4H,1H3;3H,1-2H3,(H,6,7);2*3H,1-2H3.
What are the key properties of 2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole?
2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole has a molecular weight of 1412.33 g/mol, XLogP of 20.56, 3 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene;2-chloro-6-methylpyridine;2,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;1-ethyl-2,4,5-trimethylimidazole;2-methoxy-6-methylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-3H-indole;2-phenyl-1H-imidazole is sourced from PubChem (CID 159787625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).