4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol

C14H8F3N5O3 — CID 135429523

IUPAC4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1
InChIInChI=1S/C14H8F3N5O3/c15-14(16,17)10-3-4-18-6-9(10)13-19-12(20-21-13)8-5-7(22(24)25)1-2-11(8)23/h1-6,23H,(H,19,20,21)
InChIKeySHHVCPJTCIVULC-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.17
Rot. Bonds3

About 4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol

4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135429523) has the molecular formula C14H8F3N5O3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135429523
Molecular FormulaC14H8F3N5O3
Molecular Weight351.24 g/mol
Exact Mass351.06
IUPAC Name4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1
InChIInChI=1S/C14H8F3N5O3/c15-14(16,17)10-3-4-18-6-9(10)13-19-12(20-21-13)8-5-7(22(24)25)1-2-11(8)23/h1-6,23H,(H,19,20,21)
InChIKeySHHVCPJTCIVULC-UHFFFAOYSA-N
XLogP3.17
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-nitro-2-{(E)-[2-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 135635723
2-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)phenol
CID 918274
5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452189
4-Nitro-2-[(E)-[2-(pyridin-2-YL)hydrazin-1-ylidene]methyl]phenol
CID 135504329
4-Nitro-2-{2-phenylpyrazolo[1,5-A]pyrimidin-7-YL}phenol
CID 135750241
4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol
CID 155554188
4-fluoro-2-[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135429485
4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429522
4-fluoro-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429524
4-methoxy-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429525
4-chloro-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429526
4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429529

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol (CID 135429523) is 4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol is O=[N+]([O-])c1ccc(O)c(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1.
What is the InChIKey of 4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is SHHVCPJTCIVULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N5O3/c15-14(16,17)10-3-4-18-6-9(10)13-19-12(20-21-13)8-5-7(22(24)25)1-2-11(8)23/h1-6,23H,(H,19,20,21).
What are the key properties of 4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 351.24 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135429523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).