3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole

C16H20ClN3 — CID 115397730

IUPAC3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
SMILESCC(C)(C)c1ccccc1-c1nnc(CCl)n1C1CC1
InChIInChI=1S/C16H20ClN3/c1-16(2,3)13-7-5-4-6-12(13)15-19-18-14(10-17)20(15)11-8-9-11/h4-7,11H,8-10H2,1-3H3
InChIKeyXBDPEWYMPILBIY-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.32
Rot. Bonds3

About 3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole

3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 115397730) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID115397730
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
SMILESCC(C)(C)c1ccccc1-c1nnc(CCl)n1C1CC1
InChIInChI=1S/C16H20ClN3/c1-16(2,3)13-7-5-4-6-12(13)15-19-18-14(10-17)20(15)11-8-9-11/h4-7,11H,8-10H2,1-3H3
InChIKeyXBDPEWYMPILBIY-UHFFFAOYSA-N
XLogP4.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.32
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-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 113301958
3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397726
[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593120
3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole
CID 113396615
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole
CID 115397763
3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 114025481
[5-(2-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 115396730
3-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301981
3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301979
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 113302390
3-(chloromethyl)-4-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,2,4-triazole
CID 113301980
[5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 113301581

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole (CID 115397730) is 3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole is CC(C)(C)c1ccccc1-c1nnc(CCl)n1C1CC1.
What is the InChIKey of 3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is XBDPEWYMPILBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-16(2,3)13-7-5-4-6-12(13)15-19-18-14(10-17)20(15)11-8-9-11/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 289.81 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 115397730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).