3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole

C13H20ClN3 — CID 115398353

IUPAC3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1C1C2CCCCC21
InChIInChI=1S/C13H20ClN3/c1-2-7-17-11(8-14)15-16-13(17)12-9-5-3-4-6-10(9)12/h9-10,12H,2-8H2,1H3
InChIKeyXUAKBYXLGAYZHF-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.33
Rot. Bonds4

About 3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole

3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole (PubChem CID 115398353) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
PubChem CID115398353
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1C1C2CCCCC21
InChIInChI=1S/C13H20ClN3/c1-2-7-17-11(8-14)15-16-13(17)12-9-5-3-4-6-10(9)12/h9-10,12H,2-8H2,1H3
InChIKeyXUAKBYXLGAYZHF-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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

3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole
CID 115398211
[5-(6-bicyclo[3.1.0]hexanyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593535
3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397530
3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
CID 115398299
3-cyclopropyl-4,5-dipropyl-1,2,4-triazole
CID 144754875
3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole
CID 115398131
3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
3-(chloromethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
CID 106829442
3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole
CID 107186407
5-(7-bicyclo[4.1.0]heptanyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112596396
3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398228

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole (CID 115398353) is 3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole is CCCn1c(CCl)nnc1C1C2CCCCC21.
What is the InChIKey of 3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole?
The InChIKey is XUAKBYXLGAYZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-2-7-17-11(8-14)15-16-13(17)12-9-5-3-4-6-10(9)12/h9-10,12H,2-8H2,1H3.
What are the key properties of 3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole?
3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole has a molecular weight of 253.78 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115398353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).