(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine

C7H7F3N4 — CID 90032077

IUPAC(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine
SMILESC#CC[C@H](N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H7F3N4/c1-2-3-4(11)5-12-6(14-13-5)7(8,9)10/h1,4H,3,11H2,(H,12,13,14)/t4-/m0/s1
InChIKeyDMEACSIIQDXEDD-BYPYZUCNSA-N
MW204.16 g/mol
LogP0.85
Rot. Bonds2

About (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine

(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine (PubChem CID 90032077) has the molecular formula C7H7F3N4 and a molecular weight of 204.16 g/mol. Its IUPAC name is (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine
PubChem CID90032077
Molecular FormulaC7H7F3N4
Molecular Weight204.16 g/mol
Exact Mass204.06
IUPAC Name(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine
SMILESC#CC[C@H](N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H7F3N4/c1-2-3-4(11)5-12-6(14-13-5)7(8,9)10/h1,4H,3,11H2,(H,12,13,14)/t4-/m0/s1
InChIKeyDMEACSIIQDXEDD-BYPYZUCNSA-N
XLogP0.85
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.16
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine?
The IUPAC name of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine (CID 90032077) is (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine.
What is the SMILES notation for (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine?
The canonical SMILES for (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine is C#CC[C@H](N)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-yn-1-amine?
The InChIKey is DMEACSIIQDXEDD-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H7F3N4/c1-2-3-4(11)5-12-6(14-13-5)7(8,9)10/h1,4H,3,11H2,(H,12,13,14)/t4-/m0/s1.
What are the key properties of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine?
(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-yn-1-amine has a molecular weight of 204.16 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 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-yn-1-amine is sourced from PubChem (CID 90032077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).