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

C13H24ClN3O — CID 82994993

IUPAC3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCCCC(CCC)c1nnc(CCl)n1CCOC
InChIInChI=1S/C13H24ClN3O/c1-4-6-11(7-5-2)13-16-15-12(10-14)17(13)8-9-18-3/h11H,4-10H2,1-3H3
InChIKeyVPKHFBPIENPTPJ-UHFFFAOYSA-N
MW273.81 g/mol
LogP3.35
Rot. Bonds9

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

3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 82994993) has the molecular formula C13H24ClN3O and a molecular weight of 273.81 g/mol. Its IUPAC name is 3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID82994993
Molecular FormulaC13H24ClN3O
Molecular Weight273.81 g/mol
Exact Mass273.16
IUPAC Name3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCCCC(CCC)c1nnc(CCl)n1CCOC
InChIInChI=1S/C13H24ClN3O/c1-4-6-11(7-5-2)13-16-15-12(10-14)17(13)8-9-18-3/h11H,4-10H2,1-3H3
InChIKeyVPKHFBPIENPTPJ-UHFFFAOYSA-N
XLogP3.35
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 53.35
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-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 81935127
3-(Chloromethyl)-4-(2-methoxyethyl)-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81935468
3-(Chloromethyl)-4-(2-methoxyethyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81935489
3-(Chloromethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 104622988
3-(Chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 114226809
3-(Chloromethyl)-5-cyclohexyl-4-methyl-1,2,4-triazole
CID 23462178
4-(2-Methoxyethyl)-3-(4-methylcyclohexyl)-1,2,4-triazole
CID 71235965
3-Chloro-5-cyclohexyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 140111502
3-Chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 55182587
3-Chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole
CID 63389299
3-Chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole
CID 63389300
3-Chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole
CID 65053596

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole (CID 82994993) is 3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole is CCCC(CCC)c1nnc(CCl)n1CCOC.
What is the InChIKey of 3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is VPKHFBPIENPTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3O/c1-4-6-11(7-5-2)13-16-15-12(10-14)17(13)8-9-18-3/h11H,4-10H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole?
3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 273.81 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 82994993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).