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

C13H22ClN3O — CID 103167601

IUPAC3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
SMILESCCOC1CC(Cc2nnc(CCl)n2C(C)C)C1
InChIInChI=1S/C13H22ClN3O/c1-4-18-11-5-10(6-11)7-12-15-16-13(8-14)17(12)9(2)3/h9-11H,4-8H2,1-3H3
InChIKeyLMYFCCPYYWRPBI-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.96
Rot. Bonds6

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

3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 103167601) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID103167601
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
SMILESCCOC1CC(Cc2nnc(CCl)n2C(C)C)C1
InChIInChI=1S/C13H22ClN3O/c1-4-18-11-5-10(6-11)7-12-15-16-13(8-14)17(12)9(2)3/h9-11H,4-8H2,1-3H3
InChIKeyLMYFCCPYYWRPBI-UHFFFAOYSA-N
XLogP2.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.96
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-propan-2-yl-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-(oxan-4-yl)-1,2,4-triazole
CID 78990365
[4-Cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 103167569
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
3-[(3-Ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole
CID 103167591
3-[(3-Ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole
CID 103167593
3-[(3-Ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole
CID 103167595
3-[(3-Ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 103167597
3-(Chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 103167600
3-(Chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole
CID 103167602
3-(Chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole
CID 103167605

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole (CID 103167601) is 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole is CCOC1CC(Cc2nnc(CCl)n2C(C)C)C1.
What is the InChIKey of 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is LMYFCCPYYWRPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-4-18-11-5-10(6-11)7-12-15-16-13(8-14)17(12)9(2)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole?
3-(chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 271.79 g/mol, XLogP of 2.96, 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-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 103167601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).