3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole

C15H20ClN3O — CID 115397497

IUPAC3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1CCCc1ccccc1
InChIInChI=1S/C15H20ClN3O/c1-20-11-10-19-14(17-18-15(19)12-16)9-5-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyMZXPVBNYUHWVKI-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.84
Rot. Bonds8

About 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole

3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole (PubChem CID 115397497) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole
PubChem CID115397497
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1CCCc1ccccc1
InChIInChI=1S/C15H20ClN3O/c1-20-11-10-19-14(17-18-15(19)12-16)9-5-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyMZXPVBNYUHWVKI-UHFFFAOYSA-N
XLogP2.84
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.84
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

3-(chloromethyl)-5-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301866
3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397456
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 115397522
3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole
CID 115397428
3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397481
7-methoxyheptylbenzene
CID 54276867
3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole
CID 107127923
3-(2-bromo-3-fluorophenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397450
2-methoxyethylbenzene
CID 19089
[4-(2-methoxyethyl)-5-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanol
CID 115395928
[4-(2-methoxyethyl)-5-pentyl-1,2,4-triazol-3-yl]methanamine
CID 112592767
3-(chloromethyl)-5-(2,5-dichlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397493

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole (CID 115397497) is 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole is COCCn1c(CCl)nnc1CCCc1ccccc1.
What is the InChIKey of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole?
The InChIKey is MZXPVBNYUHWVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-20-11-10-19-14(17-18-15(19)12-16)9-5-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3.
What are the key properties of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole has a molecular weight of 293.80 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115397497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).