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

C14H9F3N4O2 — CID 135429535

IUPAC2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol
SMILESOc1ccc(O)c(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1
InChIInChI=1S/C14H9F3N4O2/c15-14(16,17)10-3-4-18-6-9(10)13-19-12(20-21-13)8-5-7(22)1-2-11(8)23/h1-6,22-23H,(H,19,20,21)
InChIKeyWTXPBWREDREWAM-UHFFFAOYSA-N
MW322.25 g/mol
LogP2.96
Rot. Bonds2

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

2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol (PubChem CID 135429535) has the molecular formula C14H9F3N4O2 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol
PubChem CID135429535
Molecular FormulaC14H9F3N4O2
Molecular Weight322.25 g/mol
Exact Mass322.07
IUPAC Name2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol
SMILESOc1ccc(O)c(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1
InChIInChI=1S/C14H9F3N4O2/c15-14(16,17)10-3-4-18-6-9(10)13-19-12(20-21-13)8-5-7(22)1-2-11(8)23/h1-6,22-23H,(H,19,20,21)
InChIKeyWTXPBWREDREWAM-UHFFFAOYSA-N
XLogP2.96
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol?
The IUPAC name of 2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol (CID 135429535) is 2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol.
What is the SMILES notation for 2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol?
The canonical SMILES for 2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol is Oc1ccc(O)c(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1.
What is the InChIKey of 2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol?
The InChIKey is WTXPBWREDREWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2/c15-14(16,17)10-3-4-18-6-9(10)13-19-12(20-21-13)8-5-7(22)1-2-11(8)23/h1-6,22-23H,(H,19,20,21).
What are the key properties of 2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol?
2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol has a molecular weight of 322.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]benzene-1,4-diol is sourced from PubChem (CID 135429535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).