4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole

C25H18F3N5O — CID 159194219

IUPAC4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole
SMILESCc1cc(C(F)(F)F)n(-c2ccc(-c3cn(-c4ccc(Oc5ccccc5)cc4)nn3)cc2)n1
InChIInChI=1S/C25H18F3N5O/c1-17-15-24(25(26,27)28)33(30-17)20-9-7-18(8-10-20)23-16-32(31-29-23)19-11-13-22(14-12-19)34-21-5-3-2-4-6-21/h2-16H,1H3
InChIKeyKOLPBGSFXIFVLG-UHFFFAOYSA-N
MW461.45 g/mol
LogP6.24
Rot. Bonds5

About 4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole

4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole (PubChem CID 159194219) has the molecular formula C25H18F3N5O and a molecular weight of 461.45 g/mol. Its IUPAC name is 4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole.

Molecular Properties

Compound Name4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole
PubChem CID159194219
Molecular FormulaC25H18F3N5O
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC Name4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole
SMILESCc1cc(C(F)(F)F)n(-c2ccc(-c3cn(-c4ccc(Oc5ccccc5)cc4)nn3)cc2)n1
InChIInChI=1S/C25H18F3N5O/c1-17-15-24(25(26,27)28)33(30-17)20-9-7-18(8-10-20)23-16-32(31-29-23)19-11-13-22(14-12-19)34-21-5-3-2-4-6-21/h2-16H,1H3
InChIKeyKOLPBGSFXIFVLG-UHFFFAOYSA-N
XLogP6.24
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-phenyltriazole
CID 160878289
4-[1-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]pyridine
CID 161224858
4-(4-methoxyphenyl)-1-(4-methylphenyl)triazole
CID 141476610
1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 11667722
ethane;4-(1-phenyltriazol-4-yl)benzaldehyde
CID 91438948
1-(3-methylphenyl)-4-(4-methylphenyl)triazole
CID 153378101
4-[1-(3-methoxyphenyl)triazol-4-yl]phenol
CID 156521583
1-(3-methoxy-4-phenylphenyl)-4-phenyltriazole
CID 175322203
[4-(4-phenyltriazol-1-yl)phenyl]borane
CID 143877764
4-(4-bromophenyl)-1-phenyltriazole
CID 58349860
1-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-phenyltriazole
CID 175596970

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole?
The IUPAC name of 4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole (CID 159194219) is 4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole.
What is the SMILES notation for 4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole?
The canonical SMILES for 4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole is Cc1cc(C(F)(F)F)n(-c2ccc(-c3cn(-c4ccc(Oc5ccccc5)cc4)nn3)cc2)n1.
What is the InChIKey of 4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole?
The InChIKey is KOLPBGSFXIFVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O/c1-17-15-24(25(26,27)28)33(30-17)20-9-7-18(8-10-20)23-16-32(31-29-23)19-11-13-22(14-12-19)34-21-5-3-2-4-6-21/h2-16H,1H3.
What are the key properties of 4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole?
4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole has a molecular weight of 461.45 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole is sourced from PubChem (CID 159194219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).