3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole

C11H20BrN3O — CID 115399778

IUPAC3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1CCCOCC
InChIInChI=1S/C11H20BrN3O/c1-3-7-15-10(6-5-8-16-4-2)13-14-11(15)9-12/h3-9H2,1-2H3
InChIKeyKAOKLEHZHRENHA-UHFFFAOYSA-N
MW290.21 g/mol
LogP2.55
Rot. Bonds8

About 3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole

3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole (PubChem CID 115399778) has the molecular formula C11H20BrN3O and a molecular weight of 290.21 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole
PubChem CID115399778
Molecular FormulaC11H20BrN3O
Molecular Weight290.21 g/mol
Exact Mass289.08
IUPAC Name3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1CCCOCC
InChIInChI=1S/C11H20BrN3O/c1-3-7-15-10(6-5-8-16-4-2)13-14-11(15)9-12/h3-9H2,1-2H3
InChIKeyKAOKLEHZHRENHA-UHFFFAOYSA-N
XLogP2.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole
CID 115398936
3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399693
3-(bromomethyl)-4-ethyl-5-hexyl-1,2,4-triazole
CID 114754363
[5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594107
3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole
CID 115399570
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole
CID 115399862
3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole
CID 115399385
3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398865
3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole
CID 115397666
3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302536
3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
CID 115398299

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole (CID 115399778) is 3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1CCCOCC.
What is the InChIKey of 3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole?
The InChIKey is KAOKLEHZHRENHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O/c1-3-7-15-10(6-5-8-16-4-2)13-14-11(15)9-12/h3-9H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole has a molecular weight of 290.21 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115399778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).