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

C8H13F3N4 — CID 82569298

IUPAC5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
SMILESNCCCCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)7-13-6(14-15-7)4-2-1-3-5-12/h1-5,12H2,(H,13,14,15)
InChIKeyWZTXUZFGBVCMHZ-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.50
Rot. Bonds5

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

5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine (PubChem CID 82569298) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
PubChem CID82569298
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
SMILESNCCCCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)7-13-6(14-15-7)4-2-1-3-5-12/h1-5,12H2,(H,13,14,15)
InChIKeyWZTXUZFGBVCMHZ-UHFFFAOYSA-N
XLogP1.50
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine?
The IUPAC name of 5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine (CID 82569298) is 5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine.
What is the SMILES notation for 5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine?
The canonical SMILES for 5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine is NCCCCCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine?
The InChIKey is WZTXUZFGBVCMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c9-8(10,11)7-13-6(14-15-7)4-2-1-3-5-12/h1-5,12H2,(H,13,14,15).
What are the key properties of 5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine?
5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine has a molecular weight of 222.21 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine is sourced from PubChem (CID 82569298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).