4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole

C13H22ClN3O — CID 115397943

IUPAC4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1CC1CCCCO1
InChIInChI=1S/C13H22ClN3O/c1-13(2,3)17-11(15-16-12(17)9-14)8-10-6-4-5-7-18-10/h10H,4-9H2,1-3H3
InChIKeyNKNDJTCVPFPPAV-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.88
Rot. Bonds3

About 4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole

4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole (PubChem CID 115397943) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole
PubChem CID115397943
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1CC1CCCCO1
InChIInChI=1S/C13H22ClN3O/c1-13(2,3)17-11(15-16-12(17)9-14)8-10-6-4-5-7-18-10/h10H,4-9H2,1-3H3
InChIKeyNKNDJTCVPFPPAV-UHFFFAOYSA-N
XLogP2.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-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 4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole (CID 115397943) is 4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole is CC(C)(C)n1c(CCl)nnc1CC1CCCCO1.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is NKNDJTCVPFPPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-13(2,3)17-11(15-16-12(17)9-14)8-10-6-4-5-7-18-10/h10H,4-9H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole?
4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 271.79 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 115397943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).