5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine

C10H11F3N4 — CID 71014769

IUPAC5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
SMILESNc1nc(C2=CCCC=C2)n(CC(F)(F)F)n1
InChIInChI=1S/C10H11F3N4/c11-10(12,13)6-17-8(15-9(14)16-17)7-4-2-1-3-5-7/h2,4-5H,1,3,6H2,(H2,14,16)
InChIKeyCXBYOZVJEYNERF-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.16
Rot. Bonds2

About 5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine

5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine (PubChem CID 71014769) has the molecular formula C10H11F3N4 and a molecular weight of 244.22 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
PubChem CID71014769
Molecular FormulaC10H11F3N4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
SMILESNc1nc(C2=CCCC=C2)n(CC(F)(F)F)n1
InChIInChI=1S/C10H11F3N4/c11-10(12,13)6-17-8(15-9(14)16-17)7-4-2-1-3-5-7/h2,4-5H,1,3,6H2,(H2,14,16)
InChIKeyCXBYOZVJEYNERF-UHFFFAOYSA-N
XLogP2.16
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine (CID 71014769) is 5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine is Nc1nc(C2=CCCC=C2)n(CC(F)(F)F)n1.
What is the InChIKey of 5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The InChIKey is CXBYOZVJEYNERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4/c11-10(12,13)6-17-8(15-9(14)16-17)7-4-2-1-3-5-7/h2,4-5H,1,3,6H2,(H2,14,16).
What are the key properties of 5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine has a molecular weight of 244.22 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 71014769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).