2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide

C13H13F3N4O — CID 156612579

IUPAC2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide
SMILESCCCn1nc(-c2ccccc2)nc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H13F3N4O/c1-2-8-20-12(18-11(21)13(14,15)16)17-10(19-20)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,18,19,21)
InChIKeyFFNDCEFREJCAAZ-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.86
Rot. Bonds4

About 2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide

2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide (PubChem CID 156612579) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide
PubChem CID156612579
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide
SMILESCCCn1nc(-c2ccccc2)nc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H13F3N4O/c1-2-8-20-12(18-11(21)13(14,15)16)17-10(19-20)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,18,19,21)
InChIKeyFFNDCEFREJCAAZ-UHFFFAOYSA-N
XLogP2.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea
CID 222304
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
N-benzyl-3-phenyl-1-propionyl-1H-1,2,4-triazol-5-amine
CID 970657
N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
CID 4247733
N-(3-phenyl-1H-1,2,4-triazol-5-yl)propanamide
CID 32460731
1-acetyl-N-(4-fluorobenzyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 970076
1-acetyl-N-(4-fluorobenzyl)-3-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
CID 2973030
N-(5-Phenyl-1H-1,2,4-triazol-3-yl)butanamide
CID 20974734
2-(3,5-diphenyl-1H-1,2,4-triazol-1-yl)acetamide
CID 855851
2-Benzyl-5-phenyl-1,2,4-triazol-3-amine
CID 15563286
1-(5-Amino-3-phenyl-[1,2,4]triazol-1-yl)-propan-1-one
CID 828600
1-butyryl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 828601

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide (CID 156612579) is 2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide is CCCn1nc(-c2ccccc2)nc1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide?
The InChIKey is FFNDCEFREJCAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-2-8-20-12(18-11(21)13(14,15)16)17-10(19-20)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,18,19,21).
What are the key properties of 2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide?
2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide has a molecular weight of 298.27 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 156612579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).