[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine

C11H19F3N4 — CID 82208134

IUPAC[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine
SMILESCCCCCCCn1nnc(CN)c1C(F)(F)F
InChIInChI=1S/C11H19F3N4/c1-2-3-4-5-6-7-18-10(11(12,13)14)9(8-15)16-17-18/h2-8,15H2,1H3
InChIKeyAOAPYJAMGPEBTA-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.73
Rot. Bonds7

About [1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine

[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine (PubChem CID 82208134) has the molecular formula C11H19F3N4 and a molecular weight of 264.29 g/mol. Its IUPAC name is [1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine
PubChem CID82208134
Molecular FormulaC11H19F3N4
Molecular Weight264.29 g/mol
Exact Mass264.16
IUPAC Name[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine
SMILESCCCCCCCn1nnc(CN)c1C(F)(F)F
InChIInChI=1S/C11H19F3N4/c1-2-3-4-5-6-7-18-10(11(12,13)14)9(8-15)16-17-18/h2-8,15H2,1H3
InChIKeyAOAPYJAMGPEBTA-UHFFFAOYSA-N
XLogP2.73
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine?
The IUPAC name of [1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine (CID 82208134) is [1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine is CCCCCCCn1nnc(CN)c1C(F)(F)F.
What is the InChIKey of [1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine?
The InChIKey is AOAPYJAMGPEBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4/c1-2-3-4-5-6-7-18-10(11(12,13)14)9(8-15)16-17-18/h2-8,15H2,1H3.
What are the key properties of [1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine?
[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine has a molecular weight of 264.29 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82208134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).