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

C12H14ClN3 — CID 115394494

IUPAC4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3/c1-12(2,3)16-8-14-15-11(16)9-4-6-10(13)7-5-9/h4-8H,1-3H3
InChIKeySDDAFMRCGSXLKT-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.35
Rot. Bonds1

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

4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole (PubChem CID 115394494) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole
PubChem CID115394494
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3/c1-12(2,3)16-8-14-15-11(16)9-4-6-10(13)7-5-9/h4-8H,1-3H3
InChIKeySDDAFMRCGSXLKT-UHFFFAOYSA-N
XLogP3.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole
CID 115394372
3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole
CID 115394412
3-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395624
4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole
CID 115394609
3-tert-butyl-5-(4-chlorophenyl)imidazol-4-amine
CID 62018861
1-tert-butyl-5-(4-chlorophenyl)-1,2,4-triazole
CID 155096322
3-(4-tert-butyl-1,2,4-triazol-3-yl)-5-fluoropyridine
CID 104786808
4-tert-butyl-3-(2,4-dimethylphenyl)-1,2,4-triazole
CID 113301166
4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole
CID 113301219
4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole
CID 115394535
5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-amine
CID 35754866
3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole
CID 115394625

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole (CID 115394494) is 4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole is CC(C)(C)n1cnnc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole?
The InChIKey is SDDAFMRCGSXLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-12(2,3)16-8-14-15-11(16)9-4-6-10(13)7-5-9/h4-8H,1-3H3.
What are the key properties of 4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole?
4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole has a molecular weight of 235.72 g/mol, XLogP of 3.35, 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-(4-chlorophenyl)-1,2,4-triazole is sourced from PubChem (CID 115394494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).