4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile

C17H11F3N4O — CID 167329060

IUPAC4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile
SMILESCn1ncnc1-c1cccc(-c2cc(C#N)cc(C(F)(F)F)c2O)c1
InChIInChI=1S/C17H11F3N4O/c1-24-16(22-9-23-24)12-4-2-3-11(7-12)13-5-10(8-21)6-14(15(13)25)17(18,19)20/h2-7,9,25H,1H3
InChIKeyBMIZXCSRFMEEQB-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.75
Rot. Bonds2

About 4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile

4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 167329060) has the molecular formula C17H11F3N4O and a molecular weight of 344.30 g/mol. Its IUPAC name is 4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile
PubChem CID167329060
Molecular FormulaC17H11F3N4O
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Name4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile
SMILESCn1ncnc1-c1cccc(-c2cc(C#N)cc(C(F)(F)F)c2O)c1
InChIInChI=1S/C17H11F3N4O/c1-24-16(22-9-23-24)12-4-2-3-11(7-12)13-5-10(8-21)6-14(15(13)25)17(18,19)20/h2-7,9,25H,1H3
InChIKeyBMIZXCSRFMEEQB-UHFFFAOYSA-N
XLogP3.75
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-((1H-1,2,4-triazol-1-yl)methyl)-4'-hydroxybiphenyl-2-carbonitrile
CID 23585722
4-(4-Hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585727
2-[3-(4-Hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 23585770
5-((1H-1,2,4-triazol-1-yl)methyl)-4''-hydroxybiphenyl-3-carbonitrile
CID 45141366
4-((1H-1,2,4-Triazol-1-yl)methyl)-4''-hydroxybiphenyl-2-carbonitrile
CID 45141370
2-[3-[3-Methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol
CID 177382143
4-(1-ethyl-1H-1,2,4-triazol-5-yl)-1-naphthol
CID 137025364
5-(4-hydroxybenzyl)-3-(2,6-difluorophenyl)-1-methyl 1H-1,2,4-triazole
CID 54206388
3,5-Bis(2-hydroxyphenyl)-1-(2,2,2-trifluoroethyl)-1h-[1,2,4]triazole
CID 135817459
2-[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]phenol
CID 139485159
3-(2,6-Difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 139808521
(Z)-3-(2,6-difluorophenyl)-3-hydroxy-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 141918942

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile (CID 167329060) is 4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile is Cn1ncnc1-c1cccc(-c2cc(C#N)cc(C(F)(F)F)c2O)c1.
What is the InChIKey of 4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is BMIZXCSRFMEEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O/c1-24-16(22-9-23-24)12-4-2-3-11(7-12)13-5-10(8-21)6-14(15(13)25)17(18,19)20/h2-7,9,25H,1H3.
What are the key properties of 4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile?
4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 344.30 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 167329060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).