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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Related Compounds

1-(2-fluorophenyl)-1,2,4-triazol-3-amine
CID 115015063
4-bromo-1-[2-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 55062140
1-[2-(trifluoromethyl)phenyl]pyrazol-4-amine
CID 57416966
3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 141068365
5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]triazol-4-amine
CID 97057892
ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 143518780
2-(3-amino-1,2,4-triazol-1-yl)benzenesulfonamide
CID 61176788
5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 97058265
CID 54725649
CID 54725649
1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 71606893
1-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine
CID 140643375
5-tert-butyl-1-[2-(trifluoromethyl)phenyl]triazol-4-amine
CID 79507637

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).