5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole

C13H20ClN5 — CID 82700774

IUPAC5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole
SMILESCCc1nn(Cc2ncnn2CC)c(CC)c1CCl
InChIInChI=1S/C13H20ClN5/c1-4-11-10(7-14)12(5-2)19(17-11)8-13-15-9-16-18(13)6-3/h9H,4-8H2,1-3H3
InChIKeyJHUDOLNNMYCMHQ-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.41
Rot. Bonds6

About 5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole

5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole (PubChem CID 82700774) has the molecular formula C13H20ClN5 and a molecular weight of 281.79 g/mol. Its IUPAC name is 5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole
PubChem CID82700774
Molecular FormulaC13H20ClN5
Molecular Weight281.79 g/mol
Exact Mass281.14
IUPAC Name5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole
SMILESCCc1nn(Cc2ncnn2CC)c(CC)c1CCl
InChIInChI=1S/C13H20ClN5/c1-4-11-10(7-14)12(5-2)19(17-11)8-13-15-9-16-18(13)6-3/h9H,4-8H2,1-3H3
InChIKeyJHUDOLNNMYCMHQ-UHFFFAOYSA-N
XLogP2.41
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole (CID 82700774) is 5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole is CCc1nn(Cc2ncnn2CC)c(CC)c1CCl.
What is the InChIKey of 5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole?
The InChIKey is JHUDOLNNMYCMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5/c1-4-11-10(7-14)12(5-2)19(17-11)8-13-15-9-16-18(13)6-3/h9H,4-8H2,1-3H3.
What are the key properties of 5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole?
5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole has a molecular weight of 281.79 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 82700774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).