3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole

C9H14ClN3 — CID 115398261

IUPAC3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1C1CC1
InChIInChI=1S/C9H14ClN3/c1-2-5-13-8(6-10)11-12-9(13)7-3-4-7/h7H,2-6H2,1H3
InChIKeyFEMRLSVQCJZFCD-UHFFFAOYSA-N
MW199.68 g/mol
LogP2.30
Rot. Bonds4

About 3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole

3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole (PubChem CID 115398261) has the molecular formula C9H14ClN3 and a molecular weight of 199.68 g/mol. Its IUPAC name is 3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
PubChem CID115398261
Molecular FormulaC9H14ClN3
Molecular Weight199.68 g/mol
Exact Mass199.09
IUPAC Name3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1C1CC1
InChIInChI=1S/C9H14ClN3/c1-2-5-13-8(6-10)11-12-9(13)7-3-4-7/h7H,2-6H2,1H3
InChIKeyFEMRLSVQCJZFCD-UHFFFAOYSA-N
XLogP2.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-5-cyclopropyl-4-propyl-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 3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole (CID 115398261) is 3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole is CCCn1c(CCl)nnc1C1CC1.
What is the InChIKey of 3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole?
The InChIKey is FEMRLSVQCJZFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3/c1-2-5-13-8(6-10)11-12-9(13)7-3-4-7/h7H,2-6H2,1H3.
What are the key properties of 3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole?
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole has a molecular weight of 199.68 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115398261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).