3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole

C11H18ClN3O — CID 103167600

IUPAC3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1CC1CCC1
InChIInChI=1S/C11H18ClN3O/c1-16-6-5-15-10(7-9-3-2-4-9)13-14-11(15)8-12/h9H,2-8H2,1H3
InChIKeyDKYSSNJTLRRRFC-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.01
Rot. Bonds6

About 3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole

3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 103167600) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID103167600
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1CC1CCC1
InChIInChI=1S/C11H18ClN3O/c1-16-6-5-15-10(7-9-3-2-4-9)13-14-11(15)8-12/h9H,2-8H2,1H3
InChIKeyDKYSSNJTLRRRFC-UHFFFAOYSA-N
XLogP2.01
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-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-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole (CID 103167600) is 3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CCl)nnc1CC1CCC1.
What is the InChIKey of 3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is DKYSSNJTLRRRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-16-6-5-15-10(7-9-3-2-4-9)13-14-11(15)8-12/h9H,2-8H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole?
3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 243.74 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 103167600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).