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

C13H10F6N4O2 — CID 87299242

IUPAC5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(Cc2nc(C(F)(F)F)nn2CC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10F6N4O2/c1-7-4-8(2-3-9(7)23(24)25)5-10-20-11(13(17,18)19)21-22(10)6-12(14,15)16/h2-4H,5-6H2,1H3
InChIKeyJYVDGYXJSUEVNJ-UHFFFAOYSA-N
MW368.24 g/mol
LogP3.67
Rot. Bonds4

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

5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 87299242) has the molecular formula C13H10F6N4O2 and a molecular weight of 368.24 g/mol. Its IUPAC name is 5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID87299242
Molecular FormulaC13H10F6N4O2
Molecular Weight368.24 g/mol
Exact Mass368.07
IUPAC Name5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(Cc2nc(C(F)(F)F)nn2CC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10F6N4O2/c1-7-4-8(2-3-9(7)23(24)25)5-10-20-11(13(17,18)19)21-22(10)6-12(14,15)16/h2-4H,5-6H2,1H3
InChIKeyJYVDGYXJSUEVNJ-UHFFFAOYSA-N
XLogP3.67
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.67
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

1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole
CID 87346475
5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58370534
1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole
CID 86617139
1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole
CID 86656135
2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 58370523
4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene
CID 63203092
2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 67178203
1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 57425807
2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone
CID 86656110
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine
CID 133431429

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 87299242) is 5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole is Cc1cc(Cc2nc(C(F)(F)F)nn2CC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is JYVDGYXJSUEVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N4O2/c1-7-4-8(2-3-9(7)23(24)25)5-10-20-11(13(17,18)19)21-22(10)6-12(14,15)16/h2-4H,5-6H2,1H3.
What are the key properties of 5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole?
5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 368.24 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 87299242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).