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

C12H22ClN3 — CID 114877703

IUPAC4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole
SMILESCCC(C)Cc1nnc(CCl)n1C(C)(C)C
InChIInChI=1S/C12H22ClN3/c1-6-9(2)7-10-14-15-11(8-13)16(10)12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyZFLHXFHUDJEBPA-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.36
Rot. Bonds4

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

4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole (PubChem CID 114877703) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole
PubChem CID114877703
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole
SMILESCCC(C)Cc1nnc(CCl)n1C(C)(C)C
InChIInChI=1S/C12H22ClN3/c1-6-9(2)7-10-14-15-11(8-13)16(10)12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyZFLHXFHUDJEBPA-UHFFFAOYSA-N
XLogP3.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.36
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-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole
CID 123786733
3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole
CID 115398085
4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole
CID 115397972
4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole
CID 115397973
4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole
CID 115397943
3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
CID 115398249
4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole
CID 113302026
5-(2-methylbutyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
CID 165476841
[4-cyclopropyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]methanamine
CID 114877746
3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole
CID 115397570
3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole
CID 115399568

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole (CID 114877703) is 4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole is CCC(C)Cc1nnc(CCl)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole?
The InChIKey is ZFLHXFHUDJEBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-6-9(2)7-10-14-15-11(8-13)16(10)12(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole?
4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole has a molecular weight of 243.78 g/mol, XLogP of 3.36, 4 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-(2-methylbutyl)-1,2,4-triazole is sourced from PubChem (CID 114877703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).