4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole

C12H14ClN3O — CID 62401413

IUPAC4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole
SMILESCOc1cccc(Cn2cc(CCCl)nn2)c1
InChIInChI=1S/C12H14ClN3O/c1-17-12-4-2-3-10(7-12)8-16-9-11(5-6-13)14-15-16/h2-4,7,9H,5-6,8H2,1H3
InChIKeyZNKKSZALXAQMDX-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.12
Rot. Bonds5

About 4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole

4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole (PubChem CID 62401413) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole
PubChem CID62401413
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole
SMILESCOc1cccc(Cn2cc(CCCl)nn2)c1
InChIInChI=1S/C12H14ClN3O/c1-17-12-4-2-3-10(7-12)8-16-9-11(5-6-13)14-15-16/h2-4,7,9H,5-6,8H2,1H3
InChIKeyZNKKSZALXAQMDX-UHFFFAOYSA-N
XLogP2.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.12
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

N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193895
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
4-[[4-(2-chloroethyl)triazol-1-yl]methyl]pyridine
CID 62401771
1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole
CID 69346797
4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole
CID 107886622
4-(2-chloroethyl)-1-(2-phenylethyl)triazole
CID 62401597
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole
CID 112718716
4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole
CID 62401195
1-[(3-methoxyphenyl)methyl]pyrazol-4-amine;hydrochloride
CID 44630925
3-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]phenol
CID 166366791
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole (CID 62401413) is 4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole is COc1cccc(Cn2cc(CCCl)nn2)c1.
What is the InChIKey of 4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole?
The InChIKey is ZNKKSZALXAQMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-17-12-4-2-3-10(7-12)8-16-9-11(5-6-13)14-15-16/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of 4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole?
4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole has a molecular weight of 251.72 g/mol, XLogP of 2.12, 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-[(3-methoxyphenyl)methyl]triazole is sourced from PubChem (CID 62401413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).