1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

C9H7F3N4 — CID 62314005

IUPAC1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C9H7F3N4/c10-9(11,12)6-3-1-2-4-7(6)16-5-14-8(13)15-16/h1-5H,(H2,13,15)
InChIKeyIMTBEJYROZBABR-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.87
Rot. Bonds1

About 1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 62314005) has the molecular formula C9H7F3N4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID62314005
Molecular FormulaC9H7F3N4
Molecular Weight228.18 g/mol
Exact Mass228.06
IUPAC Name1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C9H7F3N4/c10-9(11,12)6-3-1-2-4-7(6)16-5-14-8(13)15-16/h1-5H,(H2,13,15)
InChIKeyIMTBEJYROZBABR-UHFFFAOYSA-N
XLogP1.87
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 62314005) is 1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is Nc1ncn(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is IMTBEJYROZBABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4/c10-9(11,12)6-3-1-2-4-7(6)16-5-14-8(13)15-16/h1-5H,(H2,13,15).
What are the key properties of 1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 228.18 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 62314005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).