1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole

C15H19FN4O2 — CID 70800449

IUPAC1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole
SMILESCC(C)(C)C(CF)Cn1cc(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C15H19FN4O2/c1-15(2,3)12(8-16)9-19-10-14(17-18-19)11-4-6-13(7-5-11)20(21)22/h4-7,10,12H,8-9H2,1-3H3
InChIKeyITMJRLOSAIMKQZ-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.49
Rot. Bonds5

About 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole

1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole (PubChem CID 70800449) has the molecular formula C15H19FN4O2 and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole
PubChem CID70800449
Molecular FormulaC15H19FN4O2
Molecular Weight306.34 g/mol
Exact Mass306.15
IUPAC Name1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole
SMILESCC(C)(C)C(CF)Cn1cc(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C15H19FN4O2/c1-15(2,3)12(8-16)9-19-10-14(17-18-19)11-4-6-13(7-5-11)20(21)22/h4-7,10,12H,8-9H2,1-3H3
InChIKeyITMJRLOSAIMKQZ-UHFFFAOYSA-N
XLogP3.49
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.49
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

2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 138373950
4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole
CID 171362997
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole
CID 134146012
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308
2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine
CID 57341267
2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid
CID 4713492
1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
CID 67989574
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole
CID 129189733
2-butyl-5-(4-nitrophenyl)tetrazole
CID 122455237

Frequently Asked Questions

What is the IUPAC name of 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole?
The IUPAC name of 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole (CID 70800449) is 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole.
What is the SMILES notation for 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole?
The canonical SMILES for 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole is CC(C)(C)C(CF)Cn1cc(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole?
The InChIKey is ITMJRLOSAIMKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2/c1-15(2,3)12(8-16)9-19-10-14(17-18-19)11-4-6-13(7-5-11)20(21)22/h4-7,10,12H,8-9H2,1-3H3.
What are the key properties of 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole?
1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole has a molecular weight of 306.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole is sourced from PubChem (CID 70800449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).