[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride

C10H19Cl2F3N4 — CID 66759897

IUPAC[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride
SMILESCCCCCCn1nc(C(F)(F)F)nc1CN.Cl.Cl
InChIInChI=1S/C10H17F3N4.2ClH/c1-2-3-4-5-6-17-8(7-14)15-9(16-17)10(11,12)13;;/h2-7,14H2,1H3;2*1H
InChIKeyHOFLVXXNJBVWCU-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.18
Rot. Bonds6

About [2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride

[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride (PubChem CID 66759897) has the molecular formula C10H19Cl2F3N4 and a molecular weight of 323.19 g/mol. Its IUPAC name is [2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride
PubChem CID66759897
Molecular FormulaC10H19Cl2F3N4
Molecular Weight323.19 g/mol
Exact Mass322.09
IUPAC Name[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride
SMILESCCCCCCn1nc(C(F)(F)F)nc1CN.Cl.Cl
InChIInChI=1S/C10H17F3N4.2ClH/c1-2-3-4-5-6-17-8(7-14)15-9(16-17)10(11,12)13;;/h2-7,14H2,1H3;2*1H
InChIKeyHOFLVXXNJBVWCU-UHFFFAOYSA-N
XLogP3.18
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.18
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 [2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The IUPAC name of [2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride (CID 66759897) is [2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride is CCCCCCn1nc(C(F)(F)F)nc1CN.Cl.Cl.
What is the InChIKey of [2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The InChIKey is HOFLVXXNJBVWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4.2ClH/c1-2-3-4-5-6-17-8(7-14)15-9(16-17)10(11,12)13;;/h2-7,14H2,1H3;2*1H.
What are the key properties of [2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride has a molecular weight of 323.19 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 66759897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).