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'}

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Related Compounds

4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole
CID 115397972
[5-(oxan-2-ylmethyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396838
4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole
CID 83153676
4-tert-butyl-6-chloro-2-(oxan-2-ylmethyl)pyrimidine
CID 113391207
3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole
CID 115399581
[3-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
CID 117150924
methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393575
3-(chloromethyl)-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 65155797
3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
CID 117141070
2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole
CID 106004974
4-(2-methylpropyl)-5-(oxolan-2-ylmethyl)-1,2,4-triazole-3-sulfonamide
CID 113366525
3-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazole
CID 115393989

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).