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

C9H13F3N4O — CID 43022521

IUPACN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide
SMILESCCCCCC(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O/c1-2-3-4-5-6(17)13-8-14-7(15-16-8)9(10,11)12/h2-5H2,1H3,(H2,13,14,15,16,17)
InChIKeySIBNZAJNSCRUGB-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.34
Rot. Bonds5

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

N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide (PubChem CID 43022521) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide
PubChem CID43022521
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide
SMILESCCCCCC(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O/c1-2-3-4-5-6(17)13-8-14-7(15-16-8)9(10,11)12/h2-5H2,1H3,(H2,13,14,15,16,17)
InChIKeySIBNZAJNSCRUGB-UHFFFAOYSA-N
XLogP2.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.34
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

N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]cyclopropanecarboxamide
CID 2427403
3-cyclopentyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 43021049
3-cyclohexyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 43022524
(2R)-3,3,3-trifluoro-2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 124507543
2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 167264753
(2S)-2-methyl-5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentanamide
CID 173602853
N-(5-methyl-1H-1,2,4-triazol-3-yl)cyclobutanecarboxamide
CID 53015136
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 2426810
4,4,4-trifluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxobutanamide
CID 21791687
4-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pentanamide
CID 33504680
2-cyclohexyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 33507312
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]cyclobutanecarboxamide
CID 36579671

Frequently Asked Questions

What is the IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide?
The IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide (CID 43022521) is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide.
What is the SMILES notation for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide?
The canonical SMILES for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide is CCCCCC(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide?
The InChIKey is SIBNZAJNSCRUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-2-3-4-5-6(17)13-8-14-7(15-16-8)9(10,11)12/h2-5H2,1H3,(H2,13,14,15,16,17).
What are the key properties of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide?
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide has a molecular weight of 250.22 g/mol, XLogP of 2.34, 5 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]hexanamide is sourced from PubChem (CID 43022521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).