N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide

C6H7F3N4O — CID 79036433

IUPACN-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide
SMILESO=C(NCCC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)1-2-10-5(14)4-3-11-13-12-4/h3H,1-2H2,(H,10,14)(H,11,12,13)
InChIKeyDHGNGHZCVGQALA-UHFFFAOYSA-N
MW208.14 g/mol
LogP0.49
Rot. Bonds3

About N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide

N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide (PubChem CID 79036433) has the molecular formula C6H7F3N4O and a molecular weight of 208.14 g/mol. Its IUPAC name is N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide
PubChem CID79036433
Molecular FormulaC6H7F3N4O
Molecular Weight208.14 g/mol
Exact Mass208.06
IUPAC NameN-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide
SMILESO=C(NCCC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)1-2-10-5(14)4-3-11-13-12-4/h3H,1-2H2,(H,10,14)(H,11,12,13)
InChIKeyDHGNGHZCVGQALA-UHFFFAOYSA-N
XLogP0.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide (CID 79036433) is N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide is O=C(NCCC(F)(F)F)c1cn[nH]n1.
What is the InChIKey of N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide?
The InChIKey is DHGNGHZCVGQALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O/c7-6(8,9)1-2-10-5(14)4-3-11-13-12-4/h3H,1-2H2,(H,10,14)(H,11,12,13).
What are the key properties of N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide?
N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide has a molecular weight of 208.14 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 79036433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).