1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole

C11H10F2N4O3 — CID 170439732

IUPAC1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole
SMILESCOc1c(-c2ncn(CC(F)F)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10F2N4O3/c1-20-10-7(3-2-4-8(10)17(18)19)11-14-6-16(15-11)5-9(12)13/h2-4,6,9H,5H2,1H3
InChIKeyYIRLVKMPTXMCKQ-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.13
Rot. Bonds5

About 1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole

1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole (PubChem CID 170439732) has the molecular formula C11H10F2N4O3 and a molecular weight of 284.22 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole
PubChem CID170439732
Molecular FormulaC11H10F2N4O3
Molecular Weight284.22 g/mol
Exact Mass284.07
IUPAC Name1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole
SMILESCOc1c(-c2ncn(CC(F)F)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10F2N4O3/c1-20-10-7(3-2-4-8(10)17(18)19)11-14-6-16(15-11)5-9(12)13/h2-4,6,9H,5H2,1H3
InChIKeyYIRLVKMPTXMCKQ-UHFFFAOYSA-N
XLogP2.13
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole
CID 151375911
5-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole
CID 90142163
carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium
CID 158623427
4-(2-methoxy-3-nitrophenyl)benzaldehyde
CID 57483828
1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole
CID 154662988
2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
CID 113386736
4-(2-methoxy-3-nitrophenyl)-2,5-dimethyl-1,3-oxazole
CID 166130645
potassium 2-methoxy-3-nitrophenol
CID 67083613
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
2-amino-2-[5-(2-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633484
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
1-(2-methoxy-3-nitrophenyl)pyrazole
CID 90135701

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole (CID 170439732) is 1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole is COc1c(-c2ncn(CC(F)F)n2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole?
The InChIKey is YIRLVKMPTXMCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O3/c1-20-10-7(3-2-4-8(10)17(18)19)11-14-6-16(15-11)5-9(12)13/h2-4,6,9H,5H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole?
1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole has a molecular weight of 284.22 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 170439732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).