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

C10H8F2N4O3 — CID 118418725

IUPAC1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2ccc([N+](=O)[O-])cc2OC(F)F)n1
InChIInChI=1S/C10H8F2N4O3/c1-6-13-5-15(14-6)8-3-2-7(16(17)18)4-9(8)19-10(11)12/h2-5,10H,1H3
InChIKeyIXCRABFIPHWCSK-UHFFFAOYSA-N
MW270.19 g/mol
LogP2.09
Rot. Bonds4

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

1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole (PubChem CID 118418725) has the molecular formula C10H8F2N4O3 and a molecular weight of 270.19 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
PubChem CID118418725
Molecular FormulaC10H8F2N4O3
Molecular Weight270.19 g/mol
Exact Mass270.06
IUPAC Name1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2ccc([N+](=O)[O-])cc2OC(F)F)n1
InChIInChI=1S/C10H8F2N4O3/c1-6-13-5-15(14-6)8-3-2-7(16(17)18)4-9(8)19-10(11)12/h2-5,10H,1H3
InChIKeyIXCRABFIPHWCSK-UHFFFAOYSA-N
XLogP2.09
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 52.09
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-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol
CID 142791226
1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine
CID 161181049
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile
CID 170700959
1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2311769
N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide
CID 133467929
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
4-(difluoromethyl)-1-(2-methoxy-4-nitrophenyl)imidazole
CID 66859203
4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one
CID 133498676
2-bromo-3-(difluoromethoxy)-5-nitropyridine
CID 130863918
2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene
CID 118995767

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole?
The IUPAC name of 1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole (CID 118418725) is 1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole is Cc1ncn(-c2ccc([N+](=O)[O-])cc2OC(F)F)n1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole?
The InChIKey is IXCRABFIPHWCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4O3/c1-6-13-5-15(14-6)8-3-2-7(16(17)18)4-9(8)19-10(11)12/h2-5,10H,1H3.
What are the key properties of 1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole?
1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole has a molecular weight of 270.19 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole is sourced from PubChem (CID 118418725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).