2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine

C12H13F3N4 — CID 114909548

IUPAC2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
SMILESCC(C)Cn1cnnc1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H13F3N4/c1-8(2)6-19-7-17-18-11(19)10-4-3-9(5-16-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3
InChIKeyWWWVNSIINNMEFM-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.01
Rot. Bonds3

About 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine

2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine (PubChem CID 114909548) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
PubChem CID114909548
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
SMILESCC(C)Cn1cnnc1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H13F3N4/c1-8(2)6-19-7-17-18-11(19)10-4-3-9(5-16-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3
InChIKeyWWWVNSIINNMEFM-UHFFFAOYSA-N
XLogP3.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylpropyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-5-thione
CID 114909095
4-(2-methylpropyl)-3-(1-methylpyrazol-3-yl)-1,2,4-triazole
CID 103123745
3-(1-methylimidazol-4-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 107976153
4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,3-thiazole
CID 115395542
3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115395749
3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 130702263
3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395668
3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301449
3-(5-methyl-2-pyridinyl)-6-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4,5-tetrazine
CID 121289152
3-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301392
3-(2,3-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395501
2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole
CID 171373550

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine (CID 114909548) is 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine is CC(C)Cn1cnnc1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is WWWVNSIINNMEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-8(2)6-19-7-17-18-11(19)10-4-3-9(5-16-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine?
2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 270.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 114909548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).