3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole

C12H22ClN3 — CID 115398085

IUPAC3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole
SMILESCCn1c(CCl)nnc1CC(C)C(C)(C)C
InChIInChI=1S/C12H22ClN3/c1-6-16-10(14-15-11(16)8-13)7-9(2)12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyDJTKQLJIDJVCLT-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.26
Rot. Bonds4

About 3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole

3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole (PubChem CID 115398085) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole
PubChem CID115398085
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole
SMILESCCn1c(CCl)nnc1CC(C)C(C)(C)C
InChIInChI=1S/C12H22ClN3/c1-6-16-10(14-15-11(16)8-13)7-9(2)12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyDJTKQLJIDJVCLT-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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

3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole
CID 115398076
3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole
CID 113302063
3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole
CID 115399568
4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole
CID 114877703
3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
CID 115398249
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 115397522
3-(4-bromophenyl)-5-(chloromethyl)-4-ethyl-1,2,4-triazole
CID 115398071
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
4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole
CID 115393954
3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole
CID 115397428
3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 113302048

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole (CID 115398085) is 3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole is CCn1c(CCl)nnc1CC(C)C(C)(C)C.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole?
The InChIKey is DJTKQLJIDJVCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-6-16-10(14-15-11(16)8-13)7-9(2)12(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole?
3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole has a molecular weight of 243.78 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole is sourced from PubChem (CID 115398085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).