5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine

C4H5F3N4 — CID 61277312

IUPAC5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C4H5F3N4/c5-4(6,7)1-2-9-3(8)11-10-2/h1H2,(H3,8,9,10,11)
InChIKeyCOGZPWPOQQZIIY-UHFFFAOYSA-N
MW166.11 g/mol
LogP0.49
Rot. Bonds1

About 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine

5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine (PubChem CID 61277312) has the molecular formula C4H5F3N4 and a molecular weight of 166.11 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
PubChem CID61277312
Molecular FormulaC4H5F3N4
Molecular Weight166.11 g/mol
Exact Mass166.05
IUPAC Name5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C4H5F3N4/c5-4(6,7)1-2-9-3(8)11-10-2/h1H2,(H3,8,9,10,11)
InChIKeyCOGZPWPOQQZIIY-UHFFFAOYSA-N
XLogP0.49
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine (CID 61277312) is 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(CC(F)(F)F)n1.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is COGZPWPOQQZIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4/c5-4(6,7)1-2-9-3(8)11-10-2/h1H2,(H3,8,9,10,11).
What are the key properties of 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 166.11 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 61277312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).