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

C18H17F3N4O — CID 135429522

IUPAC4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
SMILESCC(C)(C)c1ccc(O)c(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1
InChIInChI=1S/C18H17F3N4O/c1-17(2,3)10-4-5-14(26)11(8-10)15-23-16(25-24-15)12-9-22-7-6-13(12)18(19,20)21/h4-9,26H,1-3H3,(H,23,24,25)
InChIKeyFCMGXJLGGFOMRR-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.56
Rot. Bonds2

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

4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135429522) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135429522
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
SMILESCC(C)(C)c1ccc(O)c(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1
InChIInChI=1S/C18H17F3N4O/c1-17(2,3)10-4-5-14(26)11(8-10)15-23-16(25-24-15)12-9-22-7-6-13(12)18(19,20)21/h4-9,26H,1-3H3,(H,23,24,25)
InChIKeyFCMGXJLGGFOMRR-UHFFFAOYSA-N
XLogP4.56
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol with MolForge

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Related Compounds

Crt 0066101
CID 136189563
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-[4-[[(2S)-2-aminobutyl]amino]pyrimidin-2-yl]-4-(1-methylpyrazol-4-yl)phenol
CID 136330560
5-fluoro-2-[[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]methyl]phenol
CID 171807238
4-fluoro-2-[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135429485
4-fluoro-2-[3-(1-isoquinolyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135429497
4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429523
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol (CID 135429522) is 4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol is CC(C)(C)c1ccc(O)c(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1.
What is the InChIKey of 4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is FCMGXJLGGFOMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-17(2,3)10-4-5-14(26)11(8-10)15-23-16(25-24-15)12-9-22-7-6-13(12)18(19,20)21/h4-9,26H,1-3H3,(H,23,24,25).
What are the key properties of 4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 362.36 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135429522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).