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

C14H24ClN3 — CID 113302199

IUPAC3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCCC1(c2nnc(CCl)n2CC(C)C)CCCC1
InChIInChI=1S/C14H24ClN3/c1-4-14(7-5-6-8-14)13-17-16-12(9-15)18(13)10-11(2)3/h11H,4-10H2,1-3H3
InChIKeyPELWBLWUVSDOPZ-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.89
Rot. Bonds5

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

3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 113302199) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID113302199
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC Name3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCCC1(c2nnc(CCl)n2CC(C)C)CCCC1
InChIInChI=1S/C14H24ClN3/c1-4-14(7-5-6-8-14)13-17-16-12(9-15)18(13)10-11(2)3/h11H,4-10H2,1-3H3
InChIKeyPELWBLWUVSDOPZ-UHFFFAOYSA-N
XLogP3.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylpropyl)-5-[1-(2-methylpropyl)cyclopentyl]-1,2,4-triazol-3-yl]methanol
CID 115397163
3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 106829451
3-(chloromethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
CID 106829442
3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole
CID 115397580
3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398551
3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 115398650
3-(chloromethyl)-4-(2-methylpropyl)-5-(propoxymethyl)-1,2,4-triazole
CID 107944088
3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398672
3-(chloromethyl)-5-(2-methoxyethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398622
3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole
CID 104523057
4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione
CID 115390958

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 113302199) is 3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole is CCC1(c2nnc(CCl)n2CC(C)C)CCCC1.
What is the InChIKey of 3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is PELWBLWUVSDOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3/c1-4-14(7-5-6-8-14)13-17-16-12(9-15)18(13)10-11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 269.82 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 113302199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).