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

C11H9F3N4O2 — CID 58370534

IUPAC5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1nc(C(F)(F)F)nn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9F3N4O2/c1-7-15-10(11(12,13)14)16-17(7)6-8-2-4-9(5-3-8)18(19)20/h2-5H,6H2,1H3
InChIKeyDDZGMYBWVTTZLW-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.56
Rot. Bonds3

About 5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole

5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 58370534) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID58370534
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1nc(C(F)(F)F)nn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9F3N4O2/c1-7-15-10(11(12,13)14)16-17(7)6-8-2-4-9(5-3-8)18(19)20/h2-5H,6H2,1H3
InChIKeyDDZGMYBWVTTZLW-UHFFFAOYSA-N
XLogP2.56
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.56
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

3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
1-benzyl-5-methyl-3-nitro-1,2,4-triazole
CID 71946308
2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile
CID 162245270
5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 87299242
2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile
CID 118171214
5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 66020715
4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 58370490
1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 57425807
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 123722228
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 139245825

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole (CID 58370534) is 5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole is Cc1nc(C(F)(F)F)nn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is DDZGMYBWVTTZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c1-7-15-10(11(12,13)14)16-17(7)6-8-2-4-9(5-3-8)18(19)20/h2-5H,6H2,1H3.
What are the key properties of 5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole?
5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 286.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 58370534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).