3-(3,3,3-trifluoropropyl)triazole-4-carboxamide

C6H7F3N4O — CID 175848667

IUPAC3-(3,3,3-trifluoropropyl)triazole-4-carboxamide
SMILESNC(=O)c1cnnn1CCC(F)(F)F
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)1-2-13-4(5(10)14)3-11-12-13/h3H,1-2H2,(H2,10,14)
InChIKeyXZTOILPZIIXGEW-UHFFFAOYSA-N
MW208.14 g/mol
LogP0.33
Rot. Bonds3

About 3-(3,3,3-trifluoropropyl)triazole-4-carboxamide

3-(3,3,3-trifluoropropyl)triazole-4-carboxamide (PubChem CID 175848667) has the molecular formula C6H7F3N4O and a molecular weight of 208.14 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropyl)triazole-4-carboxamide
PubChem CID175848667
Molecular FormulaC6H7F3N4O
Molecular Weight208.14 g/mol
Exact Mass208.06
IUPAC Name3-(3,3,3-trifluoropropyl)triazole-4-carboxamide
SMILESNC(=O)c1cnnn1CCC(F)(F)F
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)1-2-13-4(5(10)14)3-11-12-13/h3H,1-2H2,(H2,10,14)
InChIKeyXZTOILPZIIXGEW-UHFFFAOYSA-N
XLogP0.33
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The IUPAC name of 3-(3,3,3-trifluoropropyl)triazole-4-carboxamide (CID 175848667) is 3-(3,3,3-trifluoropropyl)triazole-4-carboxamide.
What is the SMILES notation for 3-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The canonical SMILES for 3-(3,3,3-trifluoropropyl)triazole-4-carboxamide is NC(=O)c1cnnn1CCC(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The InChIKey is XZTOILPZIIXGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O/c7-6(8,9)1-2-13-4(5(10)14)3-11-12-13/h3H,1-2H2,(H2,10,14).
What are the key properties of 3-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
3-(3,3,3-trifluoropropyl)triazole-4-carboxamide has a molecular weight of 208.14 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropyl)triazole-4-carboxamide is sourced from PubChem (CID 175848667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).