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

C5H8ClN3 — CID 23462202

IUPAC5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CCl)n1
InChIInChI=1S/C5H8ClN3/c1-2-4-7-5(3-6)9-8-4/h2-3H2,1H3,(H,7,8,9)
InChIKeyJINFTCDNSRINLE-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.11
Rot. Bonds2

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

5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole (PubChem CID 23462202) has the molecular formula C5H8ClN3 and a molecular weight of 145.59 g/mol. Its IUPAC name is 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole
PubChem CID23462202
Molecular FormulaC5H8ClN3
Molecular Weight145.59 g/mol
Exact Mass145.04
IUPAC Name5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CCl)n1
InChIInChI=1S/C5H8ClN3/c1-2-4-7-5(3-6)9-8-4/h2-3H2,1H3,(H,7,8,9)
InChIKeyJINFTCDNSRINLE-UHFFFAOYSA-N
XLogP1.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole (CID 23462202) is 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole is CCc1n[nH]c(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole?
The InChIKey is JINFTCDNSRINLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3/c1-2-4-7-5(3-6)9-8-4/h2-3H2,1H3,(H,7,8,9).
What are the key properties of 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole?
5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole has a molecular weight of 145.59 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 23462202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).