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

C11H20ClN3O — CID 115398249

IUPAC3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1CC(C)COC
InChIInChI=1S/C11H20ClN3O/c1-4-5-15-10(6-9(2)8-16-3)13-14-11(15)7-12/h9H,4-8H2,1-3H3
InChIKeyLSTYXGUFKMAOMZ-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.25
Rot. Bonds7

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

3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole (PubChem CID 115398249) has the molecular formula C11H20ClN3O and a molecular weight of 245.75 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
PubChem CID115398249
Molecular FormulaC11H20ClN3O
Molecular Weight245.75 g/mol
Exact Mass245.13
IUPAC Name3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1CC(C)COC
InChIInChI=1S/C11H20ClN3O/c1-4-5-15-10(6-9(2)8-16-3)13-14-11(15)7-12/h9H,4-8H2,1-3H3
InChIKeyLSTYXGUFKMAOMZ-UHFFFAOYSA-N
XLogP2.25
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.25
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
[5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593792
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 115397522
3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
CID 115398299
3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398228
[5-(2-methylpropyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593728
5-(2-methylbutyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
CID 165476841
3-(chloromethyl)-5-(2-methoxyethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398622
3-(chloromethyl)-4-(2-methylpropyl)-5-(propoxymethyl)-1,2,4-triazole
CID 107944088
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole
CID 115398085
[4-(2-methoxyethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanamine
CID 112592807

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole (CID 115398249) is 3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole is CCCn1c(CCl)nnc1CC(C)COC.
What is the InChIKey of 3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole?
The InChIKey is LSTYXGUFKMAOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O/c1-4-5-15-10(6-9(2)8-16-3)13-14-11(15)7-12/h9H,4-8H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole?
3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole has a molecular weight of 245.75 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115398249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).