4-(2-chloroethyl)-1-(2-methoxyethyl)triazole

C7H12ClN3O — CID 62400473

IUPAC4-(2-chloroethyl)-1-(2-methoxyethyl)triazole
SMILESCOCCn1cc(CCCl)nn1
InChIInChI=1S/C7H12ClN3O/c1-12-5-4-11-6-7(2-3-8)9-10-11/h6H,2-5H2,1H3
InChIKeyBHWSZZYCDHVEFU-UHFFFAOYSA-N
MW189.65 g/mol
LogP0.71
Rot. Bonds5

About 4-(2-chloroethyl)-1-(2-methoxyethyl)triazole

4-(2-chloroethyl)-1-(2-methoxyethyl)triazole (PubChem CID 62400473) has the molecular formula C7H12ClN3O and a molecular weight of 189.65 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(2-methoxyethyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(2-methoxyethyl)triazole
PubChem CID62400473
Molecular FormulaC7H12ClN3O
Molecular Weight189.65 g/mol
Exact Mass189.07
IUPAC Name4-(2-chloroethyl)-1-(2-methoxyethyl)triazole
SMILESCOCCn1cc(CCCl)nn1
InChIInChI=1S/C7H12ClN3O/c1-12-5-4-11-6-7(2-3-8)9-10-11/h6H,2-5H2,1H3
InChIKeyBHWSZZYCDHVEFU-UHFFFAOYSA-N
XLogP0.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.65
LogP ≤ 50.71
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-propan-2-yloxyethyl)triazole
CID 62401226
4-(2-chloroethyl)-1-[2-(2-methylpropoxy)ethyl]triazole
CID 106456469
4-(3-chloropropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
CID 103412253
1-(2-methoxyethyl)-4-(4-propoxybutyl)triazole
CID 146355749
4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole
CID 62401195
4-(2-chloroethyl)-1-(2-phenylethyl)triazole
CID 62401597
ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole
CID 155739820
3-[1-[3-(2-methoxyethoxy)propyl]triazol-4-yl]propan-1-ol
CID 103412240
4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
CID 112591369
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole
CID 62401413
2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]ethanol
CID 112591367

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-(2-methoxyethyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(2-methoxyethyl)triazole (CID 62400473) is 4-(2-chloroethyl)-1-(2-methoxyethyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(2-methoxyethyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(2-methoxyethyl)triazole is COCCn1cc(CCCl)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(2-methoxyethyl)triazole?
The InChIKey is BHWSZZYCDHVEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3O/c1-12-5-4-11-6-7(2-3-8)9-10-11/h6H,2-5H2,1H3.
What are the key properties of 4-(2-chloroethyl)-1-(2-methoxyethyl)triazole?
4-(2-chloroethyl)-1-(2-methoxyethyl)triazole has a molecular weight of 189.65 g/mol, XLogP of 0.71, 5 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-methoxyethyl)triazole is sourced from PubChem (CID 62400473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).