4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one

C5H8F2N4O — CID 107410912

IUPAC4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one
SMILESNCC(F)(F)Cn1cn[nH]c1=O
InChIInChI=1S/C5H8F2N4O/c6-5(7,1-8)2-11-3-9-10-4(11)12/h3H,1-2,8H2,(H,10,12)
InChIKeyCEQMDAPHUSZFDZ-UHFFFAOYSA-N
MW178.14 g/mol
LogP-0.83
Rot. Bonds3

About 4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one

4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410912) has the molecular formula C5H8F2N4O and a molecular weight of 178.14 g/mol. Its IUPAC name is 4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one
PubChem CID107410912
Molecular FormulaC5H8F2N4O
Molecular Weight178.14 g/mol
Exact Mass178.07
IUPAC Name4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one
SMILESNCC(F)(F)Cn1cn[nH]c1=O
InChIInChI=1S/C5H8F2N4O/c6-5(7,1-8)2-11-3-9-10-4(11)12/h3H,1-2,8H2,(H,10,12)
InChIKeyCEQMDAPHUSZFDZ-UHFFFAOYSA-N
XLogP-0.83
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one (CID 107410912) is 4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one is NCC(F)(F)Cn1cn[nH]c1=O.
What is the InChIKey of 4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is CEQMDAPHUSZFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2N4O/c6-5(7,1-8)2-11-3-9-10-4(11)12/h3H,1-2,8H2,(H,10,12).
What are the key properties of 4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one?
4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 178.14 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2,2-difluoropropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).