3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole

C13H20ClN3 — CID 115398672

IUPAC3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C1CC2CC2C1
InChIInChI=1S/C13H20ClN3/c1-8(2)7-17-12(6-14)15-16-13(17)11-4-9-3-10(9)5-11/h8-11H,3-7H2,1-2H3
InChIKeyMUSIXRWGLZQLFC-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.19
Rot. Bonds4

About 3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115398672) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115398672
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C1CC2CC2C1
InChIInChI=1S/C13H20ClN3/c1-8(2)7-17-12(6-14)15-16-13(17)11-4-9-3-10(9)5-11/h8-11H,3-7H2,1-2H3
InChIKeyMUSIXRWGLZQLFC-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole
CID 115398570
5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366237
[5-cyclopropyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594183
3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
CID 115398564
3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 114241824
[5-(3-bicyclo[3.1.0]hexanyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 115396745
3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 115398650
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656
3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398551

Frequently Asked Questions

What is the IUPAC name of 3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 115398672) is 3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1C1CC2CC2C1.
What is the InChIKey of 3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is MUSIXRWGLZQLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-8(2)7-17-12(6-14)15-16-13(17)11-4-9-3-10(9)5-11/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 253.78 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115398672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).