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

C10H18ClN3 — CID 115398076

IUPAC3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole
SMILESCCCCCc1nnc(CCl)n1CC
InChIInChI=1S/C10H18ClN3/c1-3-5-6-7-9-12-13-10(8-11)14(9)4-2/h3-8H2,1-2H3
InChIKeyYZSOBDWFQAWEOQ-UHFFFAOYSA-N
MW215.73 g/mol
LogP2.77
Rot. Bonds6

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

3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole (PubChem CID 115398076) has the molecular formula C10H18ClN3 and a molecular weight of 215.73 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole
PubChem CID115398076
Molecular FormulaC10H18ClN3
Molecular Weight215.73 g/mol
Exact Mass215.12
IUPAC Name3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole
SMILESCCCCCc1nnc(CCl)n1CC
InChIInChI=1S/C10H18ClN3/c1-3-5-6-7-9-12-13-10(8-11)14(9)4-2/h3-8H2,1-2H3
InChIKeyYZSOBDWFQAWEOQ-UHFFFAOYSA-N
XLogP2.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.73
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole (CID 115398076) is 3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole is CCCCCc1nnc(CCl)n1CC.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole?
The InChIKey is YZSOBDWFQAWEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3/c1-3-5-6-7-9-12-13-10(8-11)14(9)4-2/h3-8H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole?
3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole has a molecular weight of 215.73 g/mol, XLogP of 2.77, 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-pentyl-1,2,4-triazole is sourced from PubChem (CID 115398076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).