cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid

C10H15F3N4O2 — CID 68830379

IUPACcis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid
SMILESN[C@@H]1CC[C@H](Cn2cncn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N4.C2HF3O2/c9-8-2-1-7(3-8)4-12-6-10-5-11-12;3-2(4,5)1(6)7/h5-8H,1-4,9H2;(H,6,7)/t7-,8+;/m0./s1
InChIKeyFISJYXZOMFAWTH-KZYPOYLOSA-N
MW280.25 g/mol
LogP1.04
Rot. Bonds2

About cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid

cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 68830379) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID68830379
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC Namecis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid
SMILESN[C@@H]1CC[C@H](Cn2cncn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N4.C2HF3O2/c9-8-2-1-7(3-8)4-12-6-10-5-11-12;3-2(4,5)1(6)7/h5-8H,1-4,9H2;(H,6,7)/t7-,8+;/m0./s1
InChIKeyFISJYXZOMFAWTH-KZYPOYLOSA-N
XLogP1.04
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid (CID 68830379) is cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid is N[C@@H]1CC[C@H](Cn2cncn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FISJYXZOMFAWTH-KZYPOYLOSA-N. The full InChI is InChI=1S/C8H14N4.C2HF3O2/c9-8-2-1-7(3-8)4-12-6-10-5-11-12;3-2(4,5)1(6)7/h5-8H,1-4,9H2;(H,6,7)/t7-,8+;/m0./s1.
What are the key properties of cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid?
cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 280.25 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68830379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).