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

C14H8F3N5O2 — CID 15957284

IUPAC3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)c1
InChIInChI=1S/C14H8F3N5O2/c15-14(16,17)11-4-5-18-7-10(11)13-19-12(20-21-13)8-2-1-3-9(6-8)22(23)24/h1-7H,(H,19,20,21)
InChIKeyWNGIWQQIUHHZNY-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.46
Rot. Bonds3

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

3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine (PubChem CID 15957284) has the molecular formula C14H8F3N5O2 and a molecular weight of 335.25 g/mol. Its IUPAC name is 3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
PubChem CID15957284
Molecular FormulaC14H8F3N5O2
Molecular Weight335.25 g/mol
Exact Mass335.06
IUPAC Name3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)c1
InChIInChI=1S/C14H8F3N5O2/c15-14(16,17)11-4-5-18-7-10(11)13-19-12(20-21-13)8-2-1-3-9(6-8)22(23)24/h1-7H,(H,19,20,21)
InChIKeyWNGIWQQIUHHZNY-UHFFFAOYSA-N
XLogP3.46
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 15957212
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82569257
2-(3-nitrophenyl)-3H-imidazo[4,5-c]pyridine
CID 14183090
3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole
CID 43831647
3-nitro-4-(3-nitrophenyl)pyridine
CID 26793007
2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429533
3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 43826555
3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569233
4-(3-nitrophenyl)-8-(trifluoromethyl)quinoline
CID 174518716
1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 169099644
4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 91926987

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine (CID 15957284) is 3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine is O=[N+]([O-])c1cccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)c1.
What is the InChIKey of 3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The InChIKey is WNGIWQQIUHHZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N5O2/c15-14(16,17)11-4-5-18-7-10(11)13-19-12(20-21-13)8-2-1-3-9(6-8)22(23)24/h1-7H,(H,19,20,21).
What are the key properties of 3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine has a molecular weight of 335.25 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 15957284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).