[3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate

C14H13BrN4O4 — CID 169267447

IUPAC[3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate
SMILESCc1c(Br)nnn1C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H13BrN4O4/c1-8-13(15)16-17-18(8)11-6-12(7-11)23-14(20)9-2-4-10(5-3-9)19(21)22/h2-5,11-12H,6-7H2,1H3
InChIKeyIEJXKWOQMCVHKR-UHFFFAOYSA-N
MW381.19 g/mol
LogP2.82
Rot. Bonds4

About [3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate

[3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate (PubChem CID 169267447) has the molecular formula C14H13BrN4O4 and a molecular weight of 381.19 g/mol. Its IUPAC name is [3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate
PubChem CID169267447
Molecular FormulaC14H13BrN4O4
Molecular Weight381.19 g/mol
Exact Mass380.01
IUPAC Name[3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate
SMILESCc1c(Br)nnn1C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H13BrN4O4/c1-8-13(15)16-17-18(8)11-6-12(7-11)23-14(20)9-2-4-10(5-3-9)19(21)22/h2-5,11-12H,6-7H2,1H3
InChIKeyIEJXKWOQMCVHKR-UHFFFAOYSA-N
XLogP2.82
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 170431357
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid
CID 166758812
tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 70672019
[(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate
CID 117070620
[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate
CID 11144169
[(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate
CID 167395621
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate?
The IUPAC name of [3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate (CID 169267447) is [3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate.
What is the SMILES notation for [3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate?
The canonical SMILES for [3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate is Cc1c(Br)nnn1C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate?
The InChIKey is IEJXKWOQMCVHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O4/c1-8-13(15)16-17-18(8)11-6-12(7-11)23-14(20)9-2-4-10(5-3-9)19(21)22/h2-5,11-12H,6-7H2,1H3.
What are the key properties of [3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate?
[3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate has a molecular weight of 381.19 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate is sourced from PubChem (CID 169267447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).