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

C11H10F2N4O3 — CID 134449887

IUPAC1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2ccc([N+](=O)[O-])cc2OCC(F)F)n1
InChIInChI=1S/C11H10F2N4O3/c1-7-14-6-16(15-7)9-3-2-8(17(18)19)4-10(9)20-5-11(12)13/h2-4,6,11H,5H2,1H3
InChIKeySATISSRSGVYNRZ-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.13
Rot. Bonds5

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

1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole (PubChem CID 134449887) has the molecular formula C11H10F2N4O3 and a molecular weight of 284.22 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
PubChem CID134449887
Molecular FormulaC11H10F2N4O3
Molecular Weight284.22 g/mol
Exact Mass284.07
IUPAC Name1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2ccc([N+](=O)[O-])cc2OCC(F)F)n1
InChIInChI=1S/C11H10F2N4O3/c1-7-14-6-16(15-7)9-3-2-8(17(18)19)4-10(9)20-5-11(12)13/h2-4,6,11H,5H2,1H3
InChIKeySATISSRSGVYNRZ-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole (CID 134449887) is 1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole is Cc1ncn(-c2ccc([N+](=O)[O-])cc2OCC(F)F)n1.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole?
The InChIKey is SATISSRSGVYNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O3/c1-7-14-6-16(15-7)9-3-2-8(17(18)19)4-10(9)20-5-11(12)13/h2-4,6,11H,5H2,1H3.
What are the key properties of 1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole?
1-[2-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-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-(2,2-difluoroethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole is sourced from PubChem (CID 134449887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).