N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide

C7H9F3N4O — CID 104854900

IUPACN-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide
SMILESCC(CC(F)(F)F)NC(=O)c1cn[nH]n1
InChIInChI=1S/C7H9F3N4O/c1-4(2-7(8,9)10)12-6(15)5-3-11-14-13-5/h3-4H,2H2,1H3,(H,12,15)(H,11,13,14)
InChIKeyNDLCKGDSKFIHJG-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.88
Rot. Bonds3

About N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide

N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide (PubChem CID 104854900) has the molecular formula C7H9F3N4O and a molecular weight of 222.17 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide
PubChem CID104854900
Molecular FormulaC7H9F3N4O
Molecular Weight222.17 g/mol
Exact Mass222.07
IUPAC NameN-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide
SMILESCC(CC(F)(F)F)NC(=O)c1cn[nH]n1
InChIInChI=1S/C7H9F3N4O/c1-4(2-7(8,9)10)12-6(15)5-3-11-14-13-5/h3-4H,2H2,1H3,(H,12,15)(H,11,13,14)
InChIKeyNDLCKGDSKFIHJG-UHFFFAOYSA-N
XLogP0.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide (CID 104854900) is N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide is CC(CC(F)(F)F)NC(=O)c1cn[nH]n1.
What is the InChIKey of N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide?
The InChIKey is NDLCKGDSKFIHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O/c1-4(2-7(8,9)10)12-6(15)5-3-11-14-13-5/h3-4H,2H2,1H3,(H,12,15)(H,11,13,14).
What are the key properties of N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide?
N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide has a molecular weight of 222.17 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutan-2-yl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 104854900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).