[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid

C8H7F3N4O2 — CID 141397792

IUPAC[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid
SMILESC#CC[C@H](NC(=O)O)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H7F3N4O2/c1-2-3-4(12-7(16)17)5-13-6(15-14-5)8(9,10)11/h1,4,12H,3H2,(H,16,17)(H,13,14,15)/t4-/m0/s1
InChIKeySSYXFQZVUTVNJA-BYPYZUCNSA-N
MW248.16 g/mol
LogP1.16
Rot. Bonds3

About [(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid

[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid (PubChem CID 141397792) has the molecular formula C8H7F3N4O2 and a molecular weight of 248.16 g/mol. Its IUPAC name is [(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid
PubChem CID141397792
Molecular FormulaC8H7F3N4O2
Molecular Weight248.16 g/mol
Exact Mass248.05
IUPAC Name[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid
SMILESC#CC[C@H](NC(=O)O)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H7F3N4O2/c1-2-3-4(12-7(16)17)5-13-6(15-14-5)8(9,10)11/h1,4,12H,3H2,(H,16,17)(H,13,14,15)/t4-/m0/s1
InChIKeySSYXFQZVUTVNJA-BYPYZUCNSA-N
XLogP1.16
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid?
The IUPAC name of [(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid (CID 141397792) is [(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid?
The canonical SMILES for [(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid is C#CC[C@H](NC(=O)O)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of [(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid?
The InChIKey is SSYXFQZVUTVNJA-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H7F3N4O2/c1-2-3-4(12-7(16)17)5-13-6(15-14-5)8(9,10)11/h1,4,12H,3H2,(H,16,17)(H,13,14,15)/t4-/m0/s1.
What are the key properties of [(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid?
[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid has a molecular weight of 248.16 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid is sourced from PubChem (CID 141397792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).