5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole

C13H20ClN3 — CID 66058072

IUPAC5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC1(CCl)CC2CCC1C2
InChIInChI=1S/C13H20ClN3/c1-2-17-12(15-9-16-17)7-13(8-14)6-10-3-4-11(13)5-10/h9-11H,2-8H2,1H3
InChIKeyINROJEWMHLAFIA-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.89
Rot. Bonds4

About 5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole

5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole (PubChem CID 66058072) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole
PubChem CID66058072
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC1(CCl)CC2CCC1C2
InChIInChI=1S/C13H20ClN3/c1-2-17-12(15-9-16-17)7-13(8-14)6-10-3-4-11(13)5-10/h9-11H,2-8H2,1H3
InChIKeyINROJEWMHLAFIA-UHFFFAOYSA-N
XLogP2.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.89
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-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole (CID 66058072) is 5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole is CCn1ncnc1CC1(CCl)CC2CCC1C2.
What is the InChIKey of 5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole?
The InChIKey is INROJEWMHLAFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-2-17-12(15-9-16-17)7-13(8-14)6-10-3-4-11(13)5-10/h9-11H,2-8H2,1H3.
What are the key properties of 5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole?
5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole has a molecular weight of 253.78 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 66058072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).