4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid

C10H15F3N4O2 — CID 86717427

IUPAC4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCC(n2cncn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N4.C2HF3O2/c9-7-1-3-8(4-2-7)12-6-10-5-11-12;3-2(4,5)1(6)7/h5-8H,1-4,9H2;(H,6,7)
InChIKeyIEDHZQWPFMDFES-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.35
Rot. Bonds1

About 4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid

4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 86717427) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID86717427
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC Name4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCC(n2cncn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N4.C2HF3O2/c9-7-1-3-8(4-2-7)12-6-10-5-11-12;3-2(4,5)1(6)7/h5-8H,1-4,9H2;(H,6,7)
InChIKeyIEDHZQWPFMDFES-UHFFFAOYSA-N
XLogP1.35
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid (CID 86717427) is 4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid is NC1CCC(n2cncn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IEDHZQWPFMDFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4.C2HF3O2/c9-7-1-3-8(4-2-7)12-6-10-5-11-12;3-2(4,5)1(6)7/h5-8H,1-4,9H2;(H,6,7).
What are the key properties of 4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 280.25 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86717427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).