5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine

C12H14F3N5 — CID 166267078

IUPAC5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine
SMILESCC(C)(CCn1cc(-c2cncnc2)nn1)C(F)(F)F
InChIInChI=1S/C12H14F3N5/c1-11(2,12(13,14)15)3-4-20-7-10(18-19-20)9-5-16-8-17-6-9/h5-8H,3-4H2,1-2H3
InChIKeyWYZNOJWXVXBPEF-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.71
Rot. Bonds4

About 5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine

5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine (PubChem CID 166267078) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine.

Molecular Properties

Compound Name5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine
PubChem CID166267078
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Name5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine
SMILESCC(C)(CCn1cc(-c2cncnc2)nn1)C(F)(F)F
InChIInChI=1S/C12H14F3N5/c1-11(2,12(13,14)15)3-4-20-7-10(18-19-20)9-5-16-8-17-6-9/h5-8H,3-4H2,1-2H3
InChIKeyWYZNOJWXVXBPEF-UHFFFAOYSA-N
XLogP2.71
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine?
The IUPAC name of 5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine (CID 166267078) is 5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine.
What is the SMILES notation for 5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine?
The canonical SMILES for 5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine is CC(C)(CCn1cc(-c2cncnc2)nn1)C(F)(F)F.
What is the InChIKey of 5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine?
The InChIKey is WYZNOJWXVXBPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5/c1-11(2,12(13,14)15)3-4-20-7-10(18-19-20)9-5-16-8-17-6-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine?
5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine has a molecular weight of 285.27 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4,4,4-trifluoro-3,3-dimethylbutyl)triazol-4-yl]pyrimidine is sourced from PubChem (CID 166267078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).