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

C11H10BrClN4O2 — CID 113302496

IUPAC3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(CBr)nnc1-c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrClN4O2/c1-2-16-10(6-12)14-15-11(16)7-3-8(13)5-9(4-7)17(18)19/h3-5H,2,6H2,1H3
InChIKeySWOHDICGVQLARK-UHFFFAOYSA-N
MW345.58 g/mol
LogP3.42
Rot. Bonds4

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

3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole (PubChem CID 113302496) has the molecular formula C11H10BrClN4O2 and a molecular weight of 345.58 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
PubChem CID113302496
Molecular FormulaC11H10BrClN4O2
Molecular Weight345.58 g/mol
Exact Mass343.97
IUPAC Name3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(CBr)nnc1-c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrClN4O2/c1-2-16-10(6-12)14-15-11(16)7-3-8(13)5-9(4-7)17(18)19/h3-5H,2,6H2,1H3
InChIKeySWOHDICGVQLARK-UHFFFAOYSA-N
XLogP3.42
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.58
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole (CID 113302496) is 3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole is CCn1c(CBr)nnc1-c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole?
The InChIKey is SWOHDICGVQLARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN4O2/c1-2-16-10(6-12)14-15-11(16)7-3-8(13)5-9(4-7)17(18)19/h3-5H,2,6H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole?
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole has a molecular weight of 345.58 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 113302496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).