5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine

C9H9F3N4 — CID 162543317

IUPAC5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(C2C=CC=C(C(F)(F)F)C2)n1
InChIInChI=1S/C9H9F3N4/c10-9(11,12)6-3-1-2-5(4-6)7-14-8(13)16-15-7/h1-3,5H,4H2,(H3,13,14,15,16)
InChIKeySKZZTHQOIPNCGO-UHFFFAOYSA-N
MW230.19 g/mol
LogP1.92
Rot. Bonds1

About 5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine

5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 162543317) has the molecular formula C9H9F3N4 and a molecular weight of 230.19 g/mol. Its IUPAC name is 5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine
PubChem CID162543317
Molecular FormulaC9H9F3N4
Molecular Weight230.19 g/mol
Exact Mass230.08
IUPAC Name5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(C2C=CC=C(C(F)(F)F)C2)n1
InChIInChI=1S/C9H9F3N4/c10-9(11,12)6-3-1-2-5(4-6)7-14-8(13)16-15-7/h1-3,5H,4H2,(H3,13,14,15,16)
InChIKeySKZZTHQOIPNCGO-UHFFFAOYSA-N
XLogP1.92
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine (CID 162543317) is 5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(C2C=CC=C(C(F)(F)F)C2)n1.
What is the InChIKey of 5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is SKZZTHQOIPNCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4/c10-9(11,12)6-3-1-2-5(4-6)7-14-8(13)16-15-7/h1-3,5H,4H2,(H3,13,14,15,16).
What are the key properties of 5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine?
5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 230.19 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 162543317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).