4-(diethoxymethyl)-1-(3-fluoropropyl)triazole

C10H18FN3O2 — CID 81111002

IUPAC4-(diethoxymethyl)-1-(3-fluoropropyl)triazole
SMILESCCOC(OCC)c1cn(CCCF)nn1
InChIInChI=1S/C10H18FN3O2/c1-3-15-10(16-4-2)9-8-14(13-12-9)7-5-6-11/h8,10H,3-7H2,1-2H3
InChIKeyQSOIKXTYWAFEEB-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.71
Rot. Bonds8

About 4-(diethoxymethyl)-1-(3-fluoropropyl)triazole

4-(diethoxymethyl)-1-(3-fluoropropyl)triazole (PubChem CID 81111002) has the molecular formula C10H18FN3O2 and a molecular weight of 231.27 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-(3-fluoropropyl)triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-(3-fluoropropyl)triazole
PubChem CID81111002
Molecular FormulaC10H18FN3O2
Molecular Weight231.27 g/mol
Exact Mass231.14
IUPAC Name4-(diethoxymethyl)-1-(3-fluoropropyl)triazole
SMILESCCOC(OCC)c1cn(CCCF)nn1
InChIInChI=1S/C10H18FN3O2/c1-3-15-10(16-4-2)9-8-14(13-12-9)7-5-6-11/h8,10H,3-7H2,1-2H3
InChIKeyQSOIKXTYWAFEEB-UHFFFAOYSA-N
XLogP1.71
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-(diethoxymethyl)-1-(3-fluoropropyl)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 4-(diethoxymethyl)-1-(3-fluoropropyl)triazole?
The IUPAC name of 4-(diethoxymethyl)-1-(3-fluoropropyl)triazole (CID 81111002) is 4-(diethoxymethyl)-1-(3-fluoropropyl)triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-(3-fluoropropyl)triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-(3-fluoropropyl)triazole is CCOC(OCC)c1cn(CCCF)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-(3-fluoropropyl)triazole?
The InChIKey is QSOIKXTYWAFEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN3O2/c1-3-15-10(16-4-2)9-8-14(13-12-9)7-5-6-11/h8,10H,3-7H2,1-2H3.
What are the key properties of 4-(diethoxymethyl)-1-(3-fluoropropyl)triazole?
4-(diethoxymethyl)-1-(3-fluoropropyl)triazole has a molecular weight of 231.27 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-(3-fluoropropyl)triazole is sourced from PubChem (CID 81111002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).