3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole

C12H20ClN3O — CID 103167605

IUPAC3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole
SMILESCCOC1CC(Cc2nnc(CCl)n2CC)C1
InChIInChI=1S/C12H20ClN3O/c1-3-16-11(14-15-12(16)8-13)7-9-5-10(6-9)17-4-2/h9-10H,3-8H2,1-2H3
InChIKeyVNWPLARIUJNKCA-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.39
Rot. Bonds6

About 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole

3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole (PubChem CID 103167605) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole
PubChem CID103167605
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole
SMILESCCOC1CC(Cc2nnc(CCl)n2CC)C1
InChIInChI=1S/C12H20ClN3O/c1-3-16-11(14-15-12(16)8-13)7-9-5-10(6-9)17-4-2/h9-10H,3-8H2,1-2H3
InChIKeyVNWPLARIUJNKCA-UHFFFAOYSA-N
XLogP2.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-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-Chloro-4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole
CID 63384158
3-(Chloromethyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole
CID 78990364
3-(Chloromethyl)-4-ethyl-5-(oxan-4-yl)-1,2,4-triazole
CID 78990365
3-(Chloromethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole
CID 82994993
[5-[(3-Ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 103167566
[5-[(3-Ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 103167573
[5-[(3-Ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 103167576
[5-[(3-Ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 103167578
3-[(3-Ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 103167583
3-[(3-Ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
CID 103167585
4-Cyclopropyl-3-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole
CID 103167587
4-Tert-butyl-3-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole
CID 103167589

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole (CID 103167605) is 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole is CCOC1CC(Cc2nnc(CCl)n2CC)C1.
What is the InChIKey of 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole?
The InChIKey is VNWPLARIUJNKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-16-11(14-15-12(16)8-13)7-9-5-10(6-9)17-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole?
3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole has a molecular weight of 257.76 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 103167605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).