[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid

C6H7F3N4O2 — CID 174220563

IUPAC[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid
SMILESO=C(O)NC(Cn1ccnn1)C(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c7-6(8,9)4(11-5(14)15)3-13-2-1-10-12-13/h1-2,4,11H,3H2,(H,14,15)
InChIKeyDLSNWEXQWSKGHM-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.48
Rot. Bonds3

About [1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid

[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid (PubChem CID 174220563) has the molecular formula C6H7F3N4O2 and a molecular weight of 224.14 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid
PubChem CID174220563
Molecular FormulaC6H7F3N4O2
Molecular Weight224.14 g/mol
Exact Mass224.05
IUPAC Name[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid
SMILESO=C(O)NC(Cn1ccnn1)C(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c7-6(8,9)4(11-5(14)15)3-13-2-1-10-12-13/h1-2,4,11H,3H2,(H,14,15)
InChIKeyDLSNWEXQWSKGHM-UHFFFAOYSA-N
XLogP0.48
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid?
The IUPAC name of [1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid (CID 174220563) is [1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid.
What is the SMILES notation for [1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid?
The canonical SMILES for [1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid is O=C(O)NC(Cn1ccnn1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid?
The InChIKey is DLSNWEXQWSKGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O2/c7-6(8,9)4(11-5(14)15)3-13-2-1-10-12-13/h1-2,4,11H,3H2,(H,14,15).
What are the key properties of [1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid?
[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid has a molecular weight of 224.14 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid is sourced from PubChem (CID 174220563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).