[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine

C6H9F3N4 — CID 79964175

IUPAC[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESNCc1nc(CCC(F)(F)F)n[nH]1
InChIInChI=1S/C6H9F3N4/c7-6(8,9)2-1-4-11-5(3-10)13-12-4/h1-3,10H2,(H,11,12,13)
InChIKeyXFURPLPAVVTYDY-UHFFFAOYSA-N
MW194.16 g/mol
LogP0.76
Rot. Bonds3

About [3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine

[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 79964175) has the molecular formula C6H9F3N4 and a molecular weight of 194.16 g/mol. Its IUPAC name is [3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID79964175
Molecular FormulaC6H9F3N4
Molecular Weight194.16 g/mol
Exact Mass194.08
IUPAC Name[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESNCc1nc(CCC(F)(F)F)n[nH]1
InChIInChI=1S/C6H9F3N4/c7-6(8,9)2-1-4-11-5(3-10)13-12-4/h1-3,10H2,(H,11,12,13)
InChIKeyXFURPLPAVVTYDY-UHFFFAOYSA-N
XLogP0.76
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 79964175) is [3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine is NCc1nc(CCC(F)(F)F)n[nH]1.
What is the InChIKey of [3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is XFURPLPAVVTYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4/c7-6(8,9)2-1-4-11-5(3-10)13-12-4/h1-3,10H2,(H,11,12,13).
What are the key properties of [3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine?
[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 194.16 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 79964175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).