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

C24H20F3N5O2 — CID 146650014

IUPACN-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nc(NCc2ccccc2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20F3N5O2/c1-16-7-5-6-10-20(16)21(33)29-23-30-22(28-15-17-8-3-2-4-9-17)31-32(23)18-11-13-19(14-12-18)34-24(25,26)27/h2-14H,15H2,1H3,(H2,28,29,30,31,33)
InChIKeyXXTKKEYKUWKQLQ-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.34
Rot. Bonds7

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

N-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide (PubChem CID 146650014) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is N-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
PubChem CID146650014
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC NameN-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nc(NCc2ccccc2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20F3N5O2/c1-16-7-5-6-10-20(16)21(33)29-23-30-22(28-15-17-8-3-2-4-9-17)31-32(23)18-11-13-19(14-12-18)34-24(25,26)27/h2-14H,15H2,1H3,(H2,28,29,30,31,33)
InChIKeyXXTKKEYKUWKQLQ-UHFFFAOYSA-N
XLogP5.34
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
The IUPAC name of N-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide (CID 146650014) is N-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nc(NCc2ccccc2)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
The InChIKey is XXTKKEYKUWKQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-16-7-5-6-10-20(16)21(33)29-23-30-22(28-15-17-8-3-2-4-9-17)31-32(23)18-11-13-19(14-12-18)34-24(25,26)27/h2-14H,15H2,1H3,(H2,28,29,30,31,33).
What are the key properties of N-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
N-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide has a molecular weight of 467.45 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 146650014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).