N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide

C11H17F3N4O — CID 78805803

IUPACN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide
SMILESCCCCCCCC(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H17F3N4O/c1-2-3-4-5-6-7-8(19)15-10-16-9(17-18-10)11(12,13)14/h2-7H2,1H3,(H2,15,16,17,18,19)
InChIKeyHBASCTXNMABPGV-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.12
Rot. Bonds7

About N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide

N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide (PubChem CID 78805803) has the molecular formula C11H17F3N4O and a molecular weight of 278.28 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide
PubChem CID78805803
Molecular FormulaC11H17F3N4O
Molecular Weight278.28 g/mol
Exact Mass278.14
IUPAC NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide
SMILESCCCCCCCC(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H17F3N4O/c1-2-3-4-5-6-7-8(19)15-10-16-9(17-18-10)11(12,13)14/h2-7H2,1H3,(H2,15,16,17,18,19)
InChIKeyHBASCTXNMABPGV-UHFFFAOYSA-N
XLogP3.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.12
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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Related Compounds

4-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pentanamide
CID 120558788
N-[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide
CID 14619504
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide
CID 55589451
N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide
CID 36579974
4-oxo-4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 36579570
3,5-dimethyl-N-[2-oxo-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]ethyl]benzamide
CID 36580103
4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride
CID 120586571
2-(2-methoxyphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 36579720
N-(4-amino-5-methyl-1H-pyrazol-3-yl)heptanamide
CID 114752029
N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide
CID 86783544
N-pyrimidin-2-yltetradecanamide
CID 4052382
N-pyrimidin-2-ylnonanamide
CID 4089811

Frequently Asked Questions

What is the IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide?
The IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide (CID 78805803) is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide.
What is the SMILES notation for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide?
The canonical SMILES for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide is CCCCCCCC(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide?
The InChIKey is HBASCTXNMABPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O/c1-2-3-4-5-6-7-8(19)15-10-16-9(17-18-10)11(12,13)14/h2-7H2,1H3,(H2,15,16,17,18,19).
What are the key properties of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide?
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide has a molecular weight of 278.28 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide is sourced from PubChem (CID 78805803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).