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

C23H16F3N5O3 — CID 134472118

IUPACN-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESO=C(Nc1nc(NC(=O)c2ccccc2)n(-c2ccc(OC(F)(F)F)cc2)n1)c1ccccc1
InChIInChI=1S/C23H16F3N5O3/c24-23(25,26)34-18-13-11-17(12-14-18)31-22(28-20(33)16-9-5-2-6-10-16)29-21(30-31)27-19(32)15-7-3-1-4-8-15/h1-14H,(H2,27,28,29,30,32,33)
InChIKeyQVUILIXKFNNRMT-UHFFFAOYSA-N
MW467.41 g/mol
LogP4.67
Rot. Bonds6

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

N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 134472118) has the molecular formula C23H16F3N5O3 and a molecular weight of 467.41 g/mol. Its IUPAC name is N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
PubChem CID134472118
Molecular FormulaC23H16F3N5O3
Molecular Weight467.41 g/mol
Exact Mass467.12
IUPAC NameN-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESO=C(Nc1nc(NC(=O)c2ccccc2)n(-c2ccc(OC(F)(F)F)cc2)n1)c1ccccc1
InChIInChI=1S/C23H16F3N5O3/c24-23(25,26)34-18-13-11-17(12-14-18)31-22(28-20(33)16-9-5-2-6-10-16)29-21(30-31)27-19(32)15-7-3-1-4-8-15/h1-14H,(H2,27,28,29,30,32,33)
InChIKeyQVUILIXKFNNRMT-UHFFFAOYSA-N
XLogP4.67
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (CID 134472118) is N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is O=C(Nc1nc(NC(=O)c2ccccc2)n(-c2ccc(OC(F)(F)F)cc2)n1)c1ccccc1.
What is the InChIKey of N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is QVUILIXKFNNRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O3/c24-23(25,26)34-18-13-11-17(12-14-18)31-22(28-20(33)16-9-5-2-6-10-16)29-21(30-31)27-19(32)15-7-3-1-4-8-15/h1-14H,(H2,27,28,29,30,32,33).
What are the key properties of N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 467.41 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 134472118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).