4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole

C11H18F3N3 — CID 69383236

IUPAC4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole
SMILESCCCn1nnc(CC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-5-6-17-9(11(12,13)14)8(15-16-17)7-10(2,3)4/h5-7H2,1-4H3
InChIKeyXKCSDFGKTZYAMW-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.30
Rot. Bonds3

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

4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole (PubChem CID 69383236) has the molecular formula C11H18F3N3 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole
PubChem CID69383236
Molecular FormulaC11H18F3N3
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC Name4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole
SMILESCCCn1nnc(CC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-5-6-17-9(11(12,13)14)8(15-16-17)7-10(2,3)4/h5-7H2,1-4H3
InChIKeyXKCSDFGKTZYAMW-UHFFFAOYSA-N
XLogP3.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole (CID 69383236) is 4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole is CCCn1nnc(CC(C)(C)C)c1C(F)(F)F.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole?
The InChIKey is XKCSDFGKTZYAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3/c1-5-6-17-9(11(12,13)14)8(15-16-17)7-10(2,3)4/h5-7H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole?
4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole has a molecular weight of 249.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-propyl-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69383236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).