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

C10H16ClN3O — CID 115397748

IUPAC3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCc1nnc(CCl)n1C1CC1
InChIInChI=1S/C10H16ClN3O/c1-15-6-2-3-9-12-13-10(7-11)14(9)8-4-5-8/h8H,2-7H2,1H3
InChIKeyCFYPLZRMILGITH-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.93
Rot. Bonds6

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

3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole (PubChem CID 115397748) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole
PubChem CID115397748
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCc1nnc(CCl)n1C1CC1
InChIInChI=1S/C10H16ClN3O/c1-15-6-2-3-9-12-13-10(7-11)14(9)8-4-5-8/h8H,2-7H2,1H3
InChIKeyCFYPLZRMILGITH-UHFFFAOYSA-N
XLogP1.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-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)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole (CID 115397748) is 3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole is COCCCc1nnc(CCl)n1C1CC1.
What is the InChIKey of 3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole?
The InChIKey is CFYPLZRMILGITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-15-6-2-3-9-12-13-10(7-11)14(9)8-4-5-8/h8H,2-7H2,1H3.
What are the key properties of 3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole?
3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole has a molecular weight of 229.71 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole is sourced from PubChem (CID 115397748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).