3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole

C15H20ClN3O — CID 115397481

IUPAC3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1Cc1cc(C)ccc1C
InChIInChI=1S/C15H20ClN3O/c1-11-4-5-12(2)13(8-11)9-14-17-18-15(10-16)19(14)6-7-20-3/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyYWWINKURKNRJGP-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.87
Rot. Bonds6

About 3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole

3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 115397481) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID115397481
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1Cc1cc(C)ccc1C
InChIInChI=1S/C15H20ClN3O/c1-11-4-5-12(2)13(8-11)9-14-17-18-15(10-16)19(14)6-7-20-3/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyYWWINKURKNRJGP-UHFFFAOYSA-N
XLogP2.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.87
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-(3-bromo-4-methylphenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397533
[5-[(2,5-dimethylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396870
2-(chloromethyl)-1-(2-methoxyethyl)-5-methylbenzimidazole
CID 43660301
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 115397522
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole
CID 115397454
3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole
CID 115397497
3-(chloromethyl)-5-(2,5-dichlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397493
3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole
CID 115397428
3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397456
3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 102885859
ethane;2-(methoxymethyl)-1,4-dimethylbenzene
CID 143876448

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole (CID 115397481) is 3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CCl)nnc1Cc1cc(C)ccc1C.
What is the InChIKey of 3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is YWWINKURKNRJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-11-4-5-12(2)13(8-11)9-14-17-18-15(10-16)19(14)6-7-20-3/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 293.80 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 115397481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).