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

C11H18ClN3 — CID 115397972

IUPAC4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1C1CCC1
InChIInChI=1S/C11H18ClN3/c1-11(2,3)15-9(7-12)13-14-10(15)8-5-4-6-8/h8H,4-7H2,1-3H3
InChIKeyXYQCCNIZPCDMQB-UHFFFAOYSA-N
MW227.74 g/mol
LogP3.04
Rot. Bonds2

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

4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole (PubChem CID 115397972) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole
PubChem CID115397972
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1C1CCC1
InChIInChI=1S/C11H18ClN3/c1-11(2,3)15-9(7-12)13-14-10(15)8-5-4-6-8/h8H,4-7H2,1-3H3
InChIKeyXYQCCNIZPCDMQB-UHFFFAOYSA-N
XLogP3.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole
CID 83153676
3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 115398397
4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole
CID 115397943
3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397530
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole
CID 83968139
[4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol
CID 115396425
3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole
CID 107186376
3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398353
[4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol
CID 103167572
(5-cyclooctyl-4-methyl-1,2,4-triazol-3-yl)methanol
CID 115396998

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole (CID 115397972) is 4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole is CC(C)(C)n1c(CCl)nnc1C1CCC1.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole?
The InChIKey is XYQCCNIZPCDMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-11(2,3)15-9(7-12)13-14-10(15)8-5-4-6-8/h8H,4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole?
4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole has a molecular weight of 227.74 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole is sourced from PubChem (CID 115397972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).