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

C9H14F3N3 — CID 115394430

IUPAC4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1CCC(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-8(2,3)15-6-13-14-7(15)4-5-9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyWTVKXQKQVVHZGT-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.53
Rot. Bonds2

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

4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 115394430) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID115394430
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1CCC(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-8(2,3)15-6-13-14-7(15)4-5-9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyWTVKXQKQVVHZGT-UHFFFAOYSA-N
XLogP2.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399347
4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole
CID 113301221
3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399693
4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
CID 115394576
2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 62694477
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213668
2-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid
CID 112712880
3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398865
2-methyl-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 62709369
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 65484192
4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol
CID 111753485
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213654

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 115394430) is 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole is CC(C)(C)n1cnnc1CCC(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is WTVKXQKQVVHZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-8(2,3)15-6-13-14-7(15)4-5-9(10,11)12/h6H,4-5H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole?
4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 221.23 g/mol, XLogP of 2.53, 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-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 115394430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).