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

C14H26ClN3 — CID 113302063

IUPAC3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole
SMILESCCCCCCCCCc1nnc(CCl)n1CC
InChIInChI=1S/C14H26ClN3/c1-3-5-6-7-8-9-10-11-13-16-17-14(12-15)18(13)4-2/h3-12H2,1-2H3
InChIKeyMLVUVBNYMVVFKT-UHFFFAOYSA-N
MW271.84 g/mol
LogP4.33
Rot. Bonds10

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

3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole (PubChem CID 113302063) has the molecular formula C14H26ClN3 and a molecular weight of 271.84 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole
PubChem CID113302063
Molecular FormulaC14H26ClN3
Molecular Weight271.84 g/mol
Exact Mass271.18
IUPAC Name3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole
SMILESCCCCCCCCCc1nnc(CCl)n1CC
InChIInChI=1S/C14H26ClN3/c1-3-5-6-7-8-9-10-11-13-16-17-14(12-15)18(13)4-2/h3-12H2,1-2H3
InChIKeyMLVUVBNYMVVFKT-UHFFFAOYSA-N
XLogP4.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.84
LogP ≤ 54.33
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'}

Analyze 3-(chloromethyl)-4-ethyl-5-nonyl-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

Related Compounds

3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole
CID 115398076
3-(bromomethyl)-4-ethyl-5-hexyl-1,2,4-triazole
CID 114754363
(3,5-didecyl-1,2,4-triazol-4-yl)methanamine
CID 126601324
(5-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
CID 112593519
(3,5-dipentyl-1,2,4-triazol-4-yl)methanamine
CID 126601317
3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
CID 115398299
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole
CID 115398085
3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole
CID 115399570
(5-hexyl-4-methyl-1,2,4-triazol-3-yl)methanamine
CID 114754387
5-heptyl-1,2,4-triazole-3,4-diamine
CID 79006366
5-undecyl-1,2,4-triazole-3,4-diamine
CID 574678

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole (CID 113302063) is 3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole is CCCCCCCCCc1nnc(CCl)n1CC.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole?
The InChIKey is MLVUVBNYMVVFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN3/c1-3-5-6-7-8-9-10-11-13-16-17-14(12-15)18(13)4-2/h3-12H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole?
3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole has a molecular weight of 271.84 g/mol, XLogP of 4.33, 10 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-nonyl-1,2,4-triazole is sourced from PubChem (CID 113302063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).