2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one

C14H17FN4O3 — CID 75473285

IUPAC2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1Cc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN4O3/c1-9-16-18(14(2,3)4)13(20)17(9)8-10-11(15)6-5-7-12(10)19(21)22/h5-7H,8H2,1-4H3
InChIKeyBQPUADMVOBIPHI-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.20
Rot. Bonds3

About 2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one

2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 75473285) has the molecular formula C14H17FN4O3 and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID75473285
Molecular FormulaC14H17FN4O3
Molecular Weight308.31 g/mol
Exact Mass308.13
IUPAC Name2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1Cc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN4O3/c1-9-16-18(14(2,3)4)13(20)17(9)8-10-11(15)6-5-7-12(10)19(21)22/h5-7H,8H2,1-4H3
InChIKeyBQPUADMVOBIPHI-UHFFFAOYSA-N
XLogP2.20
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.20
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

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CID 118802068
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2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
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1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 56805798
trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
CID 171373996
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CID 86790317
N,2-difluoro-N-methyl-6-nitroaniline
CID 174676085
1-cyclopropyl-3-[(2-fluoro-6-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 86960667
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 107348553
9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione
CID 8522662

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one (CID 75473285) is 2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one is Cc1nn(C(C)(C)C)c(=O)n1Cc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is BQPUADMVOBIPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O3/c1-9-16-18(14(2,3)4)13(20)17(9)8-10-11(15)6-5-7-12(10)19(21)22/h5-7H,8H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 308.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 75473285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).