N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide

C24H19F3N4O2 — CID 5069001

IUPACN-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
SMILESCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccccc3C)cc2)n1
InChIInChI=1S/C24H19F3N4O2/c1-15-6-3-4-9-20(15)22(32)28-18-10-12-19(13-11-18)31-21(29-23(30-31)33-2)16-7-5-8-17(14-16)24(25,26)27/h3-14H,1-2H3,(H,28,32)
InChIKeyPCMLTSLTRZQOTF-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.52
Rot. Bonds5

About N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide

N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide (PubChem CID 5069001) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
PubChem CID5069001
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC NameN-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
SMILESCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccccc3C)cc2)n1
InChIInChI=1S/C24H19F3N4O2/c1-15-6-3-4-9-20(15)22(32)28-18-10-12-19(13-11-18)31-21(29-23(30-31)33-2)16-7-5-8-17(14-16)24(25,26)27/h3-14H,1-2H3,(H,28,32)
InChIKeyPCMLTSLTRZQOTF-UHFFFAOYSA-N
XLogP5.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide
CID 4550336
2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777323
N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide
CID 42665173
N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778616
N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
CID 4252736
2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46134180
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide
CID 42665287
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1030243
2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778611
2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665165
3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778629
N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 46134177

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide (CID 5069001) is N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide is COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccccc3C)cc2)n1.
What is the InChIKey of N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide?
The InChIKey is PCMLTSLTRZQOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-15-6-3-4-9-20(15)22(32)28-18-10-12-19(13-11-18)31-21(29-23(30-31)33-2)16-7-5-8-17(14-16)24(25,26)27/h3-14H,1-2H3,(H,28,32).
What are the key properties of N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide?
N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide has a molecular weight of 452.44 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 5069001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).