2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole

C56H70F4N12O7 — CID 160902509

IUPAC2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole
SMILESCc1ccc2c(c1)OC(F)(F)O2.Cc1cccc2c1OC(F)(F)O2.Cc1ccn(C)c(=O)c1.Cc1ccn(C)c(=O)c1.Cc1ccn(C)c(=O)c1.Cc1ccn(C)n1.Cc1cn(C)cn1.Cc1cnn(C)c1.Cc1ncn(C)n1
InChIInChI=1S/2C8H6F2O2.3C7H9NO.3C5H8N2.C4H7N3/c1-5-2-3-6-7(4-5)12-8(9,10)11-6;1-5-3-2-4-6-7(5)12-8(9,10)11-6;3*1-6-3-4-8(2)7(9)5-6;1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-4-5-3-7(2)6-4/h2*2-4H,1H3;3*3-5H,1-2H3;3*3-4H,1-2H3;3H,1-2H3
InChIKeySPRSYOPIOMMAAL-UHFFFAOYSA-N
MW1099.24 g/mol
LogP9.02
Rot. Bonds

About 2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole

2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole (PubChem CID 160902509) has the molecular formula C56H70F4N12O7 and a molecular weight of 1099.24 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole
PubChem CID160902509
Molecular FormulaC56H70F4N12O7
Molecular Weight1099.24 g/mol
Exact Mass1098.54
IUPAC Name2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole
SMILESCc1ccc2c(c1)OC(F)(F)O2.Cc1cccc2c1OC(F)(F)O2.Cc1ccn(C)c(=O)c1.Cc1ccn(C)c(=O)c1.Cc1ccn(C)c(=O)c1.Cc1ccn(C)n1.Cc1cn(C)cn1.Cc1cnn(C)c1.Cc1ncn(C)n1
InChIInChI=1S/2C8H6F2O2.3C7H9NO.3C5H8N2.C4H7N3/c1-5-2-3-6-7(4-5)12-8(9,10)11-6;1-5-3-2-4-6-7(5)12-8(9,10)11-6;3*1-6-3-4-8(2)7(9)5-6;1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-4-5-3-7(2)6-4/h2*2-4H,1H3;3*3-5H,1-2H3;3*3-4H,1-2H3;3H,1-2H3
InChIKeySPRSYOPIOMMAAL-UHFFFAOYSA-N
XLogP9.02
TPSA187.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.24
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Difluoro-4-methyl-1,3-benzodioxole;5,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylpyrazolo[4,5-c]pyridine;3-methylimidazo[1,2-a]pyridine;1-methylindazole;8-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 157534491
2-[Chloro(difluoro)methyl]-4-methylpyridine;2-chloro-1-methyl-4-(trifluoromethyl)imidazole;2,2-difluoro-5-methyl-1,3-benzodioxole;2-(difluoromethyl)-4-methylpyridine;1,5-dimethyl-3-(trifluoromethyl)pyrazole;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)imidazole;1-methyl-3-(trifluoromethyl)pyrazole;4-methyl-2-(trifluoromethyl)pyridine;4-methyl-2-(trifluoromethyl)pyrimidine;1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 158936584
(8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 162095653

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole?
The IUPAC name of 2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole (CID 160902509) is 2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole.
What is the SMILES notation for 2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole?
The canonical SMILES for 2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole is Cc1ccc2c(c1)OC(F)(F)O2.Cc1cccc2c1OC(F)(F)O2.Cc1ccn(C)c(=O)c1.Cc1ccn(C)c(=O)c1.Cc1ccn(C)c(=O)c1.Cc1ccn(C)n1.Cc1cn(C)cn1.Cc1cnn(C)c1.Cc1ncn(C)n1.
What is the InChIKey of 2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole?
The InChIKey is SPRSYOPIOMMAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6F2O2.3C7H9NO.3C5H8N2.C4H7N3/c1-5-2-3-6-7(4-5)12-8(9,10)11-6;1-5-3-2-4-6-7(5)12-8(9,10)11-6;3*1-6-3-4-8(2)7(9)5-6;1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-4-5-3-7(2)6-4/h2*2-4H,1H3;3*3-5H,1-2H3;3*3-4H,1-2H3;3H,1-2H3.
What are the key properties of 2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole?
2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole has a molecular weight of 1099.24 g/mol, XLogP of 9.02, 0 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;tris(1,4-dimethylpyridin-2-one);1,3-dimethyl-1,2,4-triazole is sourced from PubChem (CID 160902509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).