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

C12H13Cl2N3 — CID 115394372

IUPAC4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N3/c1-12(2,3)17-7-15-16-11(17)8-4-5-9(13)10(14)6-8/h4-7H,1-3H3
InChIKeyWHZQCRLHOZKCGU-UHFFFAOYSA-N
MW270.16 g/mol
LogP4.01
Rot. Bonds1

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

4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole (PubChem CID 115394372) has the molecular formula C12H13Cl2N3 and a molecular weight of 270.16 g/mol. Its IUPAC name is 4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole
PubChem CID115394372
Molecular FormulaC12H13Cl2N3
Molecular Weight270.16 g/mol
Exact Mass269.05
IUPAC Name4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N3/c1-12(2,3)17-7-15-16-11(17)8-4-5-9(13)10(14)6-8/h4-7H,1-3H3
InChIKeyWHZQCRLHOZKCGU-UHFFFAOYSA-N
XLogP4.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole
CID 115394494
3-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 115395215
4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole
CID 115394609
3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole
CID 115394412
3-(4-tert-butyl-1,2,4-triazol-3-yl)-5-fluoropyridine
CID 104786808
3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113397407
4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole
CID 113301219
4-tert-butyl-3-(2,4-dimethylphenyl)-1,2,4-triazole
CID 113301166
3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole
CID 115395050
4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole
CID 115394535
3-(4-bromo-3-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115395002
[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396576

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole (CID 115394372) is 4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole is CC(C)(C)n1cnnc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole?
The InChIKey is WHZQCRLHOZKCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3/c1-12(2,3)17-7-15-16-11(17)8-4-5-9(13)10(14)6-8/h4-7H,1-3H3.
What are the key properties of 4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole?
4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole has a molecular weight of 270.16 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole is sourced from PubChem (CID 115394372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).