5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole

C11H18ClN3 — CID 66036230

IUPAC5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC1(CCl)CCC1
InChIInChI=1S/C11H18ClN3/c1-9(2)15-10(13-8-14-15)6-11(7-12)4-3-5-11/h8-9H,3-7H2,1-2H3
InChIKeyJQVBKLRQWMBIQS-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.81
Rot. Bonds4

About 5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole

5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 66036230) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID66036230
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC1(CCl)CCC1
InChIInChI=1S/C11H18ClN3/c1-9(2)15-10(13-8-14-15)6-11(7-12)4-3-5-11/h8-9H,3-7H2,1-2H3
InChIKeyJQVBKLRQWMBIQS-UHFFFAOYSA-N
XLogP2.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole (CID 66036230) is 5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1CC1(CCl)CCC1.
What is the InChIKey of 5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is JQVBKLRQWMBIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-9(2)15-10(13-8-14-15)6-11(7-12)4-3-5-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole?
5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 227.74 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 66036230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).