2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol

C16H12F3N3O2 — CID 135817459

IUPAC2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nc(-c2ccccc2O)n(CC(F)(F)F)n1
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)9-22-15(11-6-2-4-8-13(11)24)20-14(21-22)10-5-1-3-7-12(10)23/h1-8,23-24H,9H2
InChIKeyNNOZYWIMCYNRTL-UHFFFAOYSA-N
MW335.28 g/mol
LogP3.59
Rot. Bonds3

About 2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol

2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol (PubChem CID 135817459) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.28 g/mol. Its IUPAC name is 2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol
PubChem CID135817459
Molecular FormulaC16H12F3N3O2
Molecular Weight335.28 g/mol
Exact Mass335.09
IUPAC Name2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nc(-c2ccccc2O)n(CC(F)(F)F)n1
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)9-22-15(11-6-2-4-8-13(11)24)20-14(21-22)10-5-1-3-7-12(10)23/h1-8,23-24H,9H2
InChIKeyNNOZYWIMCYNRTL-UHFFFAOYSA-N
XLogP3.59
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol
CID 2312645
(6E)-6-[(5Z)-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-3-ylidene]cyclohexa-2,4-dien-1-one
CID 389407
2-(5-Phenyl-1H-[1,2,4]triazol-3-yl)-phenol
CID 677535
4-[4-amino-5-(4-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]benzenol
CID 2768020
2-(4H-1,2,4-triazol-3-yl)phenol
CID 136008534
5-(2-hydroxyphenyl)-N,N,3-trimethyl-1H-1,2,4-triazole-1-sulfonamide
CID 940797
2-{1-[2-(diethylamino)ethyl]-3-methyl-1H-1,2,4-triazol-5-yl}phenol
CID 1251433
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 649373
3-[5-(3-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 25093383
3-[5-(4-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 135899473
4-[5-(3-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 135899474
4-[5-(4-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 135899490

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol (CID 135817459) is 2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol is Oc1ccccc1-c1nc(-c2ccccc2O)n(CC(F)(F)F)n1.
What is the InChIKey of 2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol?
The InChIKey is NNOZYWIMCYNRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)9-22-15(11-6-2-4-8-13(11)24)20-14(21-22)10-5-1-3-7-12(10)23/h1-8,23-24H,9H2.
What are the key properties of 2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol?
2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol has a molecular weight of 335.28 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135817459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).