4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole

C9H16BrN3O — CID 81449816

IUPAC4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole
SMILESCCOCCCn1cc(C(C)Br)nn1
InChIInChI=1S/C9H16BrN3O/c1-3-14-6-4-5-13-7-9(8(2)10)11-12-13/h7-8H,3-6H2,1-2H3
InChIKeyADNNGDMJLOUYHS-UHFFFAOYSA-N
MW262.15 g/mol
LogP2.16
Rot. Bonds6

About 4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole

4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole (PubChem CID 81449816) has the molecular formula C9H16BrN3O and a molecular weight of 262.15 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole
PubChem CID81449816
Molecular FormulaC9H16BrN3O
Molecular Weight262.15 g/mol
Exact Mass261.05
IUPAC Name4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole
SMILESCCOCCCn1cc(C(C)Br)nn1
InChIInChI=1S/C9H16BrN3O/c1-3-14-6-4-5-13-7-9(8(2)10)11-12-13/h7-8H,3-6H2,1-2H3
InChIKeyADNNGDMJLOUYHS-UHFFFAOYSA-N
XLogP2.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole (CID 81449816) is 4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole is CCOCCCn1cc(C(C)Br)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole?
The InChIKey is ADNNGDMJLOUYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O/c1-3-14-6-4-5-13-7-9(8(2)10)11-12-13/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole?
4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole has a molecular weight of 262.15 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole is sourced from PubChem (CID 81449816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).