3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole

C12H22ClN3O — CID 63389300

IUPAC3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCOCCC(C)C
InChIInChI=1S/C12H22ClN3O/c1-4-5-11-14-15-12(13)16(11)7-9-17-8-6-10(2)3/h10H,4-9H2,1-3H3
InChIKeySSMKQYUAUHSGRI-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.95
Rot. Bonds8

About 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole

3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole (PubChem CID 63389300) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole
PubChem CID63389300
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCOCCC(C)C
InChIInChI=1S/C12H22ClN3O/c1-4-5-11-14-15-12(13)16(11)7-9-17-8-6-10(2)3/h10H,4-9H2,1-3H3
InChIKeySSMKQYUAUHSGRI-UHFFFAOYSA-N
XLogP2.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-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-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole (CID 63389300) is 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1CCOCCC(C)C.
What is the InChIKey of 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole?
The InChIKey is SSMKQYUAUHSGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-4-5-11-14-15-12(13)16(11)7-9-17-8-6-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole?
3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole has a molecular weight of 259.78 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63389300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).