[1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine

C5H7F3N4 — CID 62056070

IUPAC[1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine
SMILESNCc1cn(CC(F)(F)F)nn1
InChIInChI=1S/C5H7F3N4/c6-5(7,8)3-12-2-4(1-9)10-11-12/h2H,1,3,9H2
InChIKeyKDLJUVBFXJHBSO-UHFFFAOYSA-N
MW180.13 g/mol
LogP0.30
Rot. Bonds2

About [1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine

[1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine (PubChem CID 62056070) has the molecular formula C5H7F3N4 and a molecular weight of 180.13 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine
PubChem CID62056070
Molecular FormulaC5H7F3N4
Molecular Weight180.13 g/mol
Exact Mass180.06
IUPAC Name[1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine
SMILESNCc1cn(CC(F)(F)F)nn1
InChIInChI=1S/C5H7F3N4/c6-5(7,8)3-12-2-4(1-9)10-11-12/h2H,1,3,9H2
InChIKeyKDLJUVBFXJHBSO-UHFFFAOYSA-N
XLogP0.30
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine (CID 62056070) is [1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine is NCc1cn(CC(F)(F)F)nn1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine?
The InChIKey is KDLJUVBFXJHBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4/c6-5(7,8)3-12-2-4(1-9)10-11-12/h2H,1,3,9H2.
What are the key properties of [1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine?
[1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine has a molecular weight of 180.13 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)triazol-4-yl]methanamine is sourced from PubChem (CID 62056070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).