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

C18H14F3N5O2 — CID 24688109

IUPAC3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1
InChIInChI=1S/C18H14F3N5O2/c1-11(27)24-14-4-2-3-12(7-14)17(28)25-15-8-13(18(19,20)21)5-6-16(15)26-10-22-9-23-26/h2-10H,1H3,(H,24,27)(H,25,28)
InChIKeyPTCIHMGBEVBVTO-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.50
Rot. Bonds4

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

3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 24688109) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID24688109
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1
InChIInChI=1S/C18H14F3N5O2/c1-11(27)24-14-4-2-3-12(7-14)17(28)25-15-8-13(18(19,20)21)5-6-16(15)26-10-22-9-23-26/h2-10H,1H3,(H,24,27)(H,25,28)
InChIKeyPTCIHMGBEVBVTO-UHFFFAOYSA-N
XLogP3.50
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 24688109) is 3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1.
What is the InChIKey of 3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PTCIHMGBEVBVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c1-11(27)24-14-4-2-3-12(7-14)17(28)25-15-8-13(18(19,20)21)5-6-16(15)26-10-22-9-23-26/h2-10H,1H3,(H,24,27)(H,25,28).
What are the key properties of 3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 389.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24688109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).