1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole

C13H12F2N6O2 — CID 126814575

IUPAC1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole
SMILESCc1nn(Cc2ncnn2CC(F)F)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H12F2N6O2/c1-8-10-4-9(21(22)23)2-3-11(10)19(18-8)6-13-16-7-17-20(13)5-12(14)15/h2-4,7,12H,5-6H2,1H3
InChIKeyAIOALYGDIQJPQJ-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.16
Rot. Bonds5

About 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole

1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole (PubChem CID 126814575) has the molecular formula C13H12F2N6O2 and a molecular weight of 322.28 g/mol. Its IUPAC name is 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole.

Molecular Properties

Compound Name1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole
PubChem CID126814575
Molecular FormulaC13H12F2N6O2
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole
SMILESCc1nn(Cc2ncnn2CC(F)F)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H12F2N6O2/c1-8-10-4-9(21(22)23)2-3-11(10)19(18-8)6-13-16-7-17-20(13)5-12(14)15/h2-4,7,12H,5-6H2,1H3
InChIKeyAIOALYGDIQJPQJ-UHFFFAOYSA-N
XLogP2.16
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole 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

1-(3-ethoxypropyl)-3-methyl-5-nitroindazole
CID 71916330
5-[(3-methyl-5-nitroindazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 126798761
ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate
CID 110188874
1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
CID 161055162
1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole
CID 58414461
5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole
CID 66223733
ethane;ethyl hypofluorite;3-methyl-6-nitro-1-propylindazole
CID 143224235
[2-[(2,4-dinitrophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 66223519
3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine
CID 70686179
5-nitro-1-sulfanylbenzimidazole
CID 22323469
1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole
CID 158522525
5-methyl-1-(2-methyl-4-nitrophenyl)-1,2,4-triazole
CID 163942660

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole?
The IUPAC name of 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole (CID 126814575) is 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole.
What is the SMILES notation for 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole?
The canonical SMILES for 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole is Cc1nn(Cc2ncnn2CC(F)F)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole?
The InChIKey is AIOALYGDIQJPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N6O2/c1-8-10-4-9(21(22)23)2-3-11(10)19(18-8)6-13-16-7-17-20(13)5-12(14)15/h2-4,7,12H,5-6H2,1H3.
What are the key properties of 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole?
1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole has a molecular weight of 322.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole is sourced from PubChem (CID 126814575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).