3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole

C12H20F3N3 — CID 151478354

IUPAC3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCc1nnc(CC(C)(C)C)n1C(F)(F)F
InChIInChI=1S/C12H20F3N3/c1-5-6-7-9-16-17-10(8-11(2,3)4)18(9)12(13,14)15/h5-8H2,1-4H3
InChIKeyPLYBSWVXFZHNMR-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.69
Rot. Bonds4

About 3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole

3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole (PubChem CID 151478354) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole
PubChem CID151478354
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC Name3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCc1nnc(CC(C)(C)C)n1C(F)(F)F
InChIInChI=1S/C12H20F3N3/c1-5-6-7-9-16-17-10(8-11(2,3)4)18(9)12(13,14)15/h5-8H2,1-4H3
InChIKeyPLYBSWVXFZHNMR-UHFFFAOYSA-N
XLogP3.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,1-Difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
CID 57280410
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539572
3-Tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59539763
4-Methyl-3-(2-methylbutan-2-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 117905797
3-Tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole
CID 129175046
1,3-Dimethyl-5-(3,3,4-trifluoro-2,4-dimethylpentan-2-yl)-1,2,4-triazole
CID 144041880
5-methyl-3-(3,3,4-trifluoro-2,4-dimethylpentan-2-yl)-1H-1,2,4-triazole
CID 144041882
5,5-difluoro-3-propan-2-yl-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyridine
CID 155157347
3-Methyl-5-propan-2-yl-4-(trifluoromethyl)-1,2,4-triazole
CID 169246683
3-Chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
CID 115522356
3-Tert-butyl-5-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
CID 115522357

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole (CID 151478354) is 3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole is CCCCc1nnc(CC(C)(C)C)n1C(F)(F)F.
What is the InChIKey of 3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is PLYBSWVXFZHNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-5-6-7-9-16-17-10(8-11(2,3)4)18(9)12(13,14)15/h5-8H2,1-4H3.
What are the key properties of 3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole?
3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 263.31 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 151478354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).