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

C12H20ClN3 — CID 83153676

IUPAC4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole
SMILESCC(c1nnc(CCl)n1C(C)(C)C)C1CC1
InChIInChI=1S/C12H20ClN3/c1-8(9-5-6-9)11-15-14-10(7-13)16(11)12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyXHVSQXJPIZQDAG-UHFFFAOYSA-N
MW241.77 g/mol
LogP3.29
Rot. Bonds3

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

4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole (PubChem CID 83153676) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole
PubChem CID83153676
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole
SMILESCC(c1nnc(CCl)n1C(C)(C)C)C1CC1
InChIInChI=1S/C12H20ClN3/c1-8(9-5-6-9)11-15-14-10(7-13)16(11)12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyXHVSQXJPIZQDAG-UHFFFAOYSA-N
XLogP3.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole (CID 83153676) is 4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole is CC(c1nnc(CCl)n1C(C)(C)C)C1CC1.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole?
The InChIKey is XHVSQXJPIZQDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-8(9-5-6-9)11-15-14-10(7-13)16(11)12(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole?
4-tert-butyl-3-(chloromethyl)-5-(1-cyclopropylethyl)-1,2,4-triazole has a molecular weight of 241.77 g/mol, XLogP of 3.29, 3 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-(1-cyclopropylethyl)-1,2,4-triazole is sourced from PubChem (CID 83153676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).