3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole

C13H13BrN4O2 — CID 115399185

IUPAC3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(CBr)n2C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN4O2/c1-8-3-2-4-10(12(8)18(19)20)13-16-15-11(7-14)17(13)9-5-6-9/h2-4,9H,5-7H2,1H3
InChIKeyQMPOJXLIKCGPTR-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.39
Rot. Bonds4

About 3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole (PubChem CID 115399185) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole
PubChem CID115399185
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(CBr)n2C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN4O2/c1-8-3-2-4-10(12(8)18(19)20)13-16-15-11(7-14)17(13)9-5-6-9/h2-4,9H,5-7H2,1H3
InChIKeyQMPOJXLIKCGPTR-UHFFFAOYSA-N
XLogP3.39
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396283
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 113302390
3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole
CID 115399263
3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
CID 115399287
4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 4520988
[4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396303
3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 106864691
[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944081
3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 113301958
[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115395940
[5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 113301581
3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 113302391

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole (CID 115399185) is 3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole is Cc1cccc(-c2nnc(CBr)n2C2CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole?
The InChIKey is QMPOJXLIKCGPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-8-3-2-4-10(12(8)18(19)20)13-16-15-11(7-14)17(13)9-5-6-9/h2-4,9H,5-7H2,1H3.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole has a molecular weight of 337.18 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 115399185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).