2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol

C15H11F3N4O2 — CID 135429533

IUPAC2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
SMILESCOc1cccc(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1O
InChIInChI=1S/C15H11F3N4O2/c1-24-11-4-2-3-8(12(11)23)13-20-14(22-21-13)9-7-19-6-5-10(9)15(16,17)18/h2-7,23H,1H3,(H,20,21,22)
InChIKeyDDZUYBRPXJCYFL-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.27
Rot. Bonds3

About 2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol

2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135429533) has the molecular formula C15H11F3N4O2 and a molecular weight of 336.27 g/mol. Its IUPAC name is 2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135429533
Molecular FormulaC15H11F3N4O2
Molecular Weight336.27 g/mol
Exact Mass336.08
IUPAC Name2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
SMILESCOc1cccc(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1O
InChIInChI=1S/C15H11F3N4O2/c1-24-11-4-2-3-8(12(11)23)13-20-14(22-21-13)9-7-19-6-5-10(9)15(16,17)18/h2-7,23H,1H3,(H,20,21,22)
InChIKeyDDZUYBRPXJCYFL-UHFFFAOYSA-N
XLogP3.27
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol (CID 135429533) is 2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol is COc1cccc(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1O.
What is the InChIKey of 2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is DDZUYBRPXJCYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2/c1-24-11-4-2-3-8(12(11)23)13-20-14(22-21-13)9-7-19-6-5-10(9)15(16,17)18/h2-7,23H,1H3,(H,20,21,22).
What are the key properties of 2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 336.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135429533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).