3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole

C11H20ClN3 — CID 115397570

IUPAC3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole
SMILESCCC(CC)c1nnc(CCl)n1C(C)C
InChIInChI=1S/C11H20ClN3/c1-5-9(6-2)11-14-13-10(7-12)15(11)8(3)4/h8-9H,5-7H2,1-4H3
InChIKeyRZFCBUDWZAKXMU-UHFFFAOYSA-N
MW229.75 g/mol
LogP3.50
Rot. Bonds5

About 3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole

3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole (PubChem CID 115397570) has the molecular formula C11H20ClN3 and a molecular weight of 229.75 g/mol. Its IUPAC name is 3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole
PubChem CID115397570
Molecular FormulaC11H20ClN3
Molecular Weight229.75 g/mol
Exact Mass229.13
IUPAC Name3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole
SMILESCCC(CC)c1nnc(CCl)n1C(C)C
InChIInChI=1S/C11H20ClN3/c1-5-9(6-2)11-14-13-10(7-12)15(11)8(3)4/h8-9H,5-7H2,1-4H3
InChIKeyRZFCBUDWZAKXMU-UHFFFAOYSA-N
XLogP3.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 53.50
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-(bromomethyl)-5-heptan-3-yl-4-propan-2-yl-1,2,4-triazole
CID 115399104
3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole
CID 115397666
3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398228
3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 115399043
3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole
CID 115397580
3-(chloromethyl)-5-(cycloheptylmethyl)-4-propan-2-yl-1,2,4-triazole
CID 114459446
3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole
CID 115397576
3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole
CID 113302305
3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole
CID 123786733
3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115397644
3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 113400434
3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole
CID 115398083

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole (CID 115397570) is 3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole is CCC(CC)c1nnc(CCl)n1C(C)C.
What is the InChIKey of 3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole?
The InChIKey is RZFCBUDWZAKXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3/c1-5-9(6-2)11-14-13-10(7-12)15(11)8(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole?
3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole has a molecular weight of 229.75 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115397570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).