4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole

C9H16ClN3O — CID 62401226

IUPAC4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole
SMILESCC(C)OCCn1cc(CCCl)nn1
InChIInChI=1S/C9H16ClN3O/c1-8(2)14-6-5-13-7-9(3-4-10)11-12-13/h7-8H,3-6H2,1-2H3
InChIKeyMUMCLSPZBXPLPY-UHFFFAOYSA-N
MW217.70 g/mol
LogP1.48
Rot. Bonds6

About 4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole

4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole (PubChem CID 62401226) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole
PubChem CID62401226
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC Name4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole
SMILESCC(C)OCCn1cc(CCCl)nn1
InChIInChI=1S/C9H16ClN3O/c1-8(2)14-6-5-13-7-9(3-4-10)11-12-13/h7-8H,3-6H2,1-2H3
InChIKeyMUMCLSPZBXPLPY-UHFFFAOYSA-N
XLogP1.48
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-1-(2-methoxyethyl)triazole
CID 62400473
4-(2-chloroethyl)-1-[2-(2-methylpropoxy)ethyl]triazole
CID 106456469
3-[1-(2-propan-2-yloxyethyl)triazol-4-yl]propan-1-amine
CID 106221129
1-(4-methylpentyl)-4-(2-propan-2-yloxyethyl)triazole
CID 155405262
4-(3-methylbutyl)-1-(5-propan-2-yloxypentyl)triazole
CID 171725797
N,2-dimethyl-N-[[1-(2-propan-2-yloxyethyl)triazol-4-yl]methyl]propan-1-amine
CID 155599524
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-(propan-2-yloxymethyl)triazole
CID 144977277
1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]-4-(2-propan-2-yloxyethoxymethyl)triazole
CID 171725793
1-ethyl-4-[3-(2-propan-2-yloxyethoxy)propyl]triazole
CID 155402046
4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole
CID 62401195
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
4-(2-chloroethyl)-1-(2-phenylethyl)triazole
CID 62401597

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole (CID 62401226) is 4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole is CC(C)OCCn1cc(CCCl)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole?
The InChIKey is MUMCLSPZBXPLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-8(2)14-6-5-13-7-9(3-4-10)11-12-13/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole?
4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole has a molecular weight of 217.70 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole is sourced from PubChem (CID 62401226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).