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

C14H8F3N5O3 — CID 135429569

IUPAC4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2n[nH]c(-c3ccc(C(F)(F)F)cn3)n2)c1
InChIInChI=1S/C14H8F3N5O3/c15-14(16,17)7-1-3-10(18-6-7)13-19-12(20-21-13)9-5-8(22(24)25)2-4-11(9)23/h1-6,23H,(H,19,20,21)
InChIKeyPTOWQPZEOVYGJC-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.17
Rot. Bonds3

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

4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 135429569) has the molecular formula C14H8F3N5O3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID135429569
Molecular FormulaC14H8F3N5O3
Molecular Weight351.24 g/mol
Exact Mass351.06
IUPAC Name4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2n[nH]c(-c3ccc(C(F)(F)F)cn3)n2)c1
InChIInChI=1S/C14H8F3N5O3/c15-14(16,17)7-1-3-10(18-6-7)13-19-12(20-21-13)9-5-8(22(24)25)2-4-11(9)23/h1-6,23H,(H,19,20,21)
InChIKeyPTOWQPZEOVYGJC-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

2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol
CID 142975949
2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 135429554
2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol
CID 135429496
5-(2-chloro-5-nitrophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 15957010
2-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 136902679
4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol
CID 137048656
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
CID 15957284
3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423219
(5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 136677516
4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141290043
2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134093629

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol (CID 135429569) is 4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol is O=[N+]([O-])c1ccc(O)c(-c2n[nH]c(-c3ccc(C(F)(F)F)cn3)n2)c1.
What is the InChIKey of 4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is PTOWQPZEOVYGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N5O3/c15-14(16,17)7-1-3-10(18-6-7)13-19-12(20-21-13)9-5-8(22(24)25)2-4-11(9)23/h1-6,23H,(H,19,20,21).
What are the key properties of 4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol?
4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-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-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135429569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).