3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole

C11H10F2N4O2 — CID 164869042

IUPAC3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CC(F)(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10F2N4O2/c1-16-7-14-15-10(16)6-11(12,13)8-3-2-4-9(5-8)17(18)19/h2-5,7H,6H2,1H3
InChIKeyVUGUVZCGBUMVKX-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.06
Rot. Bonds4

About 3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole

3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole (PubChem CID 164869042) has the molecular formula C11H10F2N4O2 and a molecular weight of 268.22 g/mol. Its IUPAC name is 3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole
PubChem CID164869042
Molecular FormulaC11H10F2N4O2
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Name3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CC(F)(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10F2N4O2/c1-16-7-14-15-10(16)6-11(12,13)8-3-2-4-9(5-8)17(18)19/h2-5,7H,6H2,1H3
InChIKeyVUGUVZCGBUMVKX-UHFFFAOYSA-N
XLogP2.06
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 139350400
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide
CID 71972626
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 55203063
3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole
CID 102975282
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane
CID 67256733
1-nitro-3-(trichloromethyl)benzene
CID 2777269
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
CID 162347350
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
CID 178119708

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole (CID 164869042) is 3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1CC(F)(F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole?
The InChIKey is VUGUVZCGBUMVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O2/c1-16-7-14-15-10(16)6-11(12,13)8-3-2-4-9(5-8)17(18)19/h2-5,7H,6H2,1H3.
What are the key properties of 3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole?
3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole has a molecular weight of 268.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 164869042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).