2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide

C13H13F3N4O — CID 71978469

IUPAC2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide
SMILESCc1nc(CCCNC(=O)c2c(F)cc(F)cc2F)n[nH]1
InChIInChI=1S/C13H13F3N4O/c1-7-18-11(20-19-7)3-2-4-17-13(21)12-9(15)5-8(14)6-10(12)16/h5-6H,2-4H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyQENKEZKFTHQEHI-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.89
Rot. Bonds5

About 2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide

2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide (PubChem CID 71978469) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide.

Molecular Properties

Compound Name2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide
PubChem CID71978469
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide
SMILESCc1nc(CCCNC(=O)c2c(F)cc(F)cc2F)n[nH]1
InChIInChI=1S/C13H13F3N4O/c1-7-18-11(20-19-7)3-2-4-17-13(21)12-9(15)5-8(14)6-10(12)16/h5-6H,2-4H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyQENKEZKFTHQEHI-UHFFFAOYSA-N
XLogP1.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The IUPAC name of 2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide (CID 71978469) is 2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide.
What is the SMILES notation for 2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The canonical SMILES for 2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide is Cc1nc(CCCNC(=O)c2c(F)cc(F)cc2F)n[nH]1.
What is the InChIKey of 2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The InChIKey is QENKEZKFTHQEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-7-18-11(20-19-7)3-2-4-17-13(21)12-9(15)5-8(14)6-10(12)16/h5-6H,2-4H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of 2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide?
2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide has a molecular weight of 298.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide is sourced from PubChem (CID 71978469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).