3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole

C16H22ClN3 — CID 115398083

IUPAC3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole
SMILESCCC(C)C(c1ccccc1)c1nnc(CCl)n1CC
InChIInChI=1S/C16H22ClN3/c1-4-12(3)15(13-9-7-6-8-10-13)16-19-18-14(11-17)20(16)5-2/h6-10,12,15H,4-5,11H2,1-3H3
InChIKeyXUFHDVQZLMQVPU-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.21
Rot. Bonds6

About 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole

3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole (PubChem CID 115398083) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole
PubChem CID115398083
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole
SMILESCCC(C)C(c1ccccc1)c1nnc(CCl)n1CC
InChIInChI=1S/C16H22ClN3/c1-4-12(3)15(13-9-7-6-8-10-13)16-19-18-14(11-17)20(16)5-2/h6-10,12,15H,4-5,11H2,1-3H3
InChIKeyXUFHDVQZLMQVPU-UHFFFAOYSA-N
XLogP4.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole (CID 115398083) is 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole is CCC(C)C(c1ccccc1)c1nnc(CCl)n1CC.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole?
The InChIKey is XUFHDVQZLMQVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-4-12(3)15(13-9-7-6-8-10-13)16-19-18-14(11-17)20(16)5-2/h6-10,12,15H,4-5,11H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole?
3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole has a molecular weight of 291.83 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole is sourced from PubChem (CID 115398083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).