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

C10H18ClN3O — CID 115397522

IUPAC3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1CC(C)C
InChIInChI=1S/C10H18ClN3O/c1-8(2)6-9-12-13-10(7-11)14(9)4-5-15-3/h8H,4-7H2,1-3H3
InChIKeyFTEDPURWTZMQQO-UHFFFAOYSA-N
MW231.73 g/mol
LogP1.86
Rot. Bonds6

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

3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115397522) has the molecular formula C10H18ClN3O and a molecular weight of 231.73 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole
PubChem CID115397522
Molecular FormulaC10H18ClN3O
Molecular Weight231.73 g/mol
Exact Mass231.11
IUPAC Name3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1CC(C)C
InChIInChI=1S/C10H18ClN3O/c1-8(2)6-9-12-13-10(7-11)14(9)4-5-15-3/h8H,4-7H2,1-3H3
InChIKeyFTEDPURWTZMQQO-UHFFFAOYSA-N
XLogP1.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 51.86
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)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole
CID 115397428
3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
CID 115398249
3-(chloromethyl)-5-(2-methoxyethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398622
3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole
CID 115397497
3-(chloromethyl)-5-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301866
3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397530
3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397481
[4-(2-methoxyethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanamine
CID 112592807
3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397456
3-(chloromethyl)-5-(2,5-dichlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397493
3-(3-bromo-4-methylphenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397533
[5-(2-methylpropyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593728

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole (CID 115397522) is 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole is COCCn1c(CCl)nnc1CC(C)C.
What is the InChIKey of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is FTEDPURWTZMQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O/c1-8(2)6-9-12-13-10(7-11)14(9)4-5-15-3/h8H,4-7H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 231.73 g/mol, XLogP of 1.86, 6 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-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115397522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).