4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol

C16H11ClF3N3O — CID 44816585

IUPAC4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol
SMILESCc1c(-c2ccc(O)cc2)nnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H11ClF3N3O/c1-9-15(10-2-5-12(24)6-3-10)21-22-23(9)14-7-4-11(8-13(14)17)16(18,19)20/h2-8,24H,1H3
InChIKeyPTIQHBXFVPUAAY-UHFFFAOYSA-N
MW353.73 g/mol
LogP4.62
Rot. Bonds2

About 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol

4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol (PubChem CID 44816585) has the molecular formula C16H11ClF3N3O and a molecular weight of 353.73 g/mol. Its IUPAC name is 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol.

Molecular Properties

Compound Name4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol
PubChem CID44816585
Molecular FormulaC16H11ClF3N3O
Molecular Weight353.73 g/mol
Exact Mass353.05
IUPAC Name4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol
SMILESCc1c(-c2ccc(O)cc2)nnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H11ClF3N3O/c1-9-15(10-2-5-12(24)6-3-10)21-22-23(9)14-7-4-11(8-13(14)17)16(18,19)20/h2-8,24H,1H3
InChIKeyPTIQHBXFVPUAAY-UHFFFAOYSA-N
XLogP4.62
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol
CID 44816755
3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine
CID 25154238
5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole
CID 44816586
2-[2-chloro-4-(trifluoromethyl)phenyl]-N,N,5-trimethylpyrazol-3-amine
CID 21293131
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole
CID 59712253
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid
CID 82362513
N-[4-[5-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]acetamide
CID 25215673
2-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-4-(trifluoromethyl)pyrazolo[4,3-c]pyridin-3-amine
CID 123368703
2-chloro-4-(trifluoromethyl)phenol
CID 2736603
3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine
CID 25215908
4-[6-(4-hydroxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenol
CID 136862136
1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone
CID 43671079

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol?
The IUPAC name of 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol (CID 44816585) is 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol.
What is the SMILES notation for 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol?
The canonical SMILES for 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol is Cc1c(-c2ccc(O)cc2)nnn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol?
The InChIKey is PTIQHBXFVPUAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O/c1-9-15(10-2-5-12(24)6-3-10)21-22-23(9)14-7-4-11(8-13(14)17)16(18,19)20/h2-8,24H,1H3.
What are the key properties of 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol?
4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol has a molecular weight of 353.73 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol is sourced from PubChem (CID 44816585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).