3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

C6H7F3N4O — CID 60982689

IUPAC3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESO=C(CC(F)(F)F)NCc1ncn[nH]1
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)1-5(14)10-2-4-11-3-12-13-4/h3H,1-2H2,(H,10,14)(H,11,12,13)
InChIKeyRMVYNGPKPWVBLH-UHFFFAOYSA-N
MW208.14 g/mol
LogP0.37
Rot. Bonds3

About 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 60982689) has the molecular formula C6H7F3N4O and a molecular weight of 208.14 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID60982689
Molecular FormulaC6H7F3N4O
Molecular Weight208.14 g/mol
Exact Mass208.06
IUPAC Name3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESO=C(CC(F)(F)F)NCc1ncn[nH]1
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)1-5(14)10-2-4-11-3-12-13-4/h3H,1-2H2,(H,10,14)(H,11,12,13)
InChIKeyRMVYNGPKPWVBLH-UHFFFAOYSA-N
XLogP0.37
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 ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 60982689) is 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is O=C(CC(F)(F)F)NCc1ncn[nH]1.
What is the InChIKey of 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is RMVYNGPKPWVBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O/c7-6(8,9)1-5(14)10-2-4-11-3-12-13-4/h3H,1-2H2,(H,10,14)(H,11,12,13).
What are the key properties of 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 208.14 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is sourced from PubChem (CID 60982689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).