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

C15H11F3N4O — CID 135429576

IUPAC4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCc1ccc(O)c(-c2n[nH]c(-c3ccc(C(F)(F)F)cn3)n2)c1
InChIInChI=1S/C15H11F3N4O/c1-8-2-5-12(23)10(6-8)13-20-14(22-21-13)11-4-3-9(7-19-11)15(16,17)18/h2-7,23H,1H3,(H,20,21,22)
InChIKeyYGAJASKPTPZWNT-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.57
Rot. Bonds2

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

4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 135429576) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID135429576
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCc1ccc(O)c(-c2n[nH]c(-c3ccc(C(F)(F)F)cn3)n2)c1
InChIInChI=1S/C15H11F3N4O/c1-8-2-5-12(23)10(6-8)13-20-14(22-21-13)11-4-3-9(7-19-11)15(16,17)18/h2-7,23H,1H3,(H,20,21,22)
InChIKeyYGAJASKPTPZWNT-UHFFFAOYSA-N
XLogP3.57
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Phenol, 2,6-dimethyl-4-[[5-(4-pyridinyl)-1H-1,2,3,4-tetrazol-1-yl]methyl]-
CID 1503698
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
2-hydroxy-5-(5-(2-methylpyridin-4-yl)-2H-1,2,4-triazol-3-yl)benzonitrile
CID 135960819
2-(5-benzyl-1H-1,2,4-triazol-3-yl)pyridin-3-ol
CID 136085432
5-fluoro-2-[[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]methyl]phenol
CID 171807238
US10308614, Example 191
CID 137045967
2-[5-(2-fluoro-5-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 15957196
2-[5-(2-fluoro-5-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]-3-methyl-pyridine
CID 15957264
2-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 15957323
2-[5-(2-Fluoro-5-methoxy-phenyl)-1H-[1,2,4]triazol-3-yl]-5-trifluoromethyl-pyridine
CID 15957324
2-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine
CID 15957345

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol (CID 135429576) is 4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol is Cc1ccc(O)c(-c2n[nH]c(-c3ccc(C(F)(F)F)cn3)n2)c1.
What is the InChIKey of 4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is YGAJASKPTPZWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c1-8-2-5-12(23)10(6-8)13-20-14(22-21-13)11-4-3-9(7-19-11)15(16,17)18/h2-7,23H,1H3,(H,20,21,22).
What are the key properties of 4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol?
4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 320.27 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135429576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).