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

C13H14Cl3N3 — CID 115397973

IUPAC4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl3N3/c1-13(2,3)19-10(7-14)17-18-12(19)8-5-4-6-9(15)11(8)16/h4-6H,7H2,1-3H3
InChIKeyNUUWVAKMTNJXLQ-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.75
Rot. Bonds2

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

4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole (PubChem CID 115397973) has the molecular formula C13H14Cl3N3 and a molecular weight of 318.64 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole
PubChem CID115397973
Molecular FormulaC13H14Cl3N3
Molecular Weight318.64 g/mol
Exact Mass317.03
IUPAC Name4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl3N3/c1-13(2,3)19-10(7-14)17-18-12(19)8-5-4-6-9(15)11(8)16/h4-6H,7H2,1-3H3
InChIKeyNUUWVAKMTNJXLQ-UHFFFAOYSA-N
XLogP4.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.75
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-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396528
3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398141
4-tert-butyl-3-(chloromethyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
CID 115397876
3,5-bis(2,3-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 11617680
[5-(2,3-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594015
4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 113302014
4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
CID 113301986
4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole
CID 113302026
3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole
CID 115399393
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole
CID 115399425
[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 107984336
3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole
CID 113397076

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole (CID 115397973) is 4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole is CC(C)(C)n1c(CCl)nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole?
The InChIKey is NUUWVAKMTNJXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3N3/c1-13(2,3)19-10(7-14)17-18-12(19)8-5-4-6-9(15)11(8)16/h4-6H,7H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole?
4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole has a molecular weight of 318.64 g/mol, XLogP of 4.75, 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-(2,3-dichlorophenyl)-1,2,4-triazole is sourced from PubChem (CID 115397973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).