N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide

C8H11F3N4O — CID 115491642

IUPACN-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide
SMILESO=C(NCCCCC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)3-1-2-4-12-7(16)6-5-13-15-14-6/h5H,1-4H2,(H,12,16)(H,13,14,15)
InChIKeyJKMRIKFHVYNIRC-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.27
Rot. Bonds5

About N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide

N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide (PubChem CID 115491642) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide
PubChem CID115491642
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC NameN-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide
SMILESO=C(NCCCCC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)3-1-2-4-12-7(16)6-5-13-15-14-6/h5H,1-4H2,(H,12,16)(H,13,14,15)
InChIKeyJKMRIKFHVYNIRC-UHFFFAOYSA-N
XLogP1.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.27
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 N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide (CID 115491642) is N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide is O=C(NCCCCC(F)(F)F)c1cn[nH]n1.
What is the InChIKey of N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide?
The InChIKey is JKMRIKFHVYNIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c9-8(10,11)3-1-2-4-12-7(16)6-5-13-15-14-6/h5H,1-4H2,(H,12,16)(H,13,14,15).
What are the key properties of N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide?
N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide has a molecular weight of 236.20 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5,5-trifluoropentyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 115491642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).