3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole

C13H14BrClN4O2 — CID 115400137

IUPAC3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CBr)nnc1-c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrClN4O2/c1-8(2)7-18-11(6-14)16-17-13(18)12-9(15)4-3-5-10(12)19(20)21/h3-5,8H,6-7H2,1-2H3
InChIKeyRARUHRNNGQGSPJ-UHFFFAOYSA-N
MW373.64 g/mol
LogP4.06
Rot. Bonds5

About 3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115400137) has the molecular formula C13H14BrClN4O2 and a molecular weight of 373.64 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115400137
Molecular FormulaC13H14BrClN4O2
Molecular Weight373.64 g/mol
Exact Mass372.00
IUPAC Name3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CBr)nnc1-c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrClN4O2/c1-8(2)7-18-11(6-14)16-17-13(18)12-9(15)4-3-5-10(12)19(20)21/h3-5,8H,6-7H2,1-2H3
InChIKeyRARUHRNNGQGSPJ-UHFFFAOYSA-N
XLogP4.06
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.64
LogP ≤ 54.06
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

[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944243
3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
CID 115397686
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301772
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594002
3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399522
3-(bromomethyl)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115400118
3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398556
3-(bromomethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115400112
3-(2-chloro-6-nitrophenyl)-1,4-dimethylpyrazol-5-amine
CID 63658949
3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400132
2-(2-chloro-6-nitrophenyl)-5-iodo-1,3,4-thiadiazole
CID 63660058
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 113302496

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 115400137) is 3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(CBr)nnc1-c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is RARUHRNNGQGSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4O2/c1-8(2)7-18-11(6-14)16-17-13(18)12-9(15)4-3-5-10(12)19(20)21/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 373.64 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115400137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).