5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one

C9H7F3N4O — CID 141050527

IUPAC5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
SMILESNc1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C9H7F3N4O/c10-9(11,12)5-2-1-3-6(4-5)16-8(17)14-7(13)15-16/h1-4H,(H3,13,14,15,17)
InChIKeyHJHSGTBHJOVSAZ-UHFFFAOYSA-N
MW244.18 g/mol
LogP1.16
Rot. Bonds1

About 5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one

5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one (PubChem CID 141050527) has the molecular formula C9H7F3N4O and a molecular weight of 244.18 g/mol. Its IUPAC name is 5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
PubChem CID141050527
Molecular FormulaC9H7F3N4O
Molecular Weight244.18 g/mol
Exact Mass244.06
IUPAC Name5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
SMILESNc1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C9H7F3N4O/c10-9(11,12)5-2-1-3-6(4-5)16-8(17)14-7(13)15-16/h1-4H,(H3,13,14,15,17)
InChIKeyHJHSGTBHJOVSAZ-UHFFFAOYSA-N
XLogP1.16
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride
CID 122715031
4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 172992549
3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 43381303
4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103994862
4-(aminomethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 115069398
2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
CID 2380587
4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436157
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
5-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]triazol-4-amine
CID 53335677
7-chloro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
CID 117206797
5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 158849124

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one (CID 141050527) is 5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one is Nc1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]1.
What is the InChIKey of 5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one?
The InChIKey is HJHSGTBHJOVSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O/c10-9(11,12)5-2-1-3-6(4-5)16-8(17)14-7(13)15-16/h1-4H,(H3,13,14,15,17).
What are the key properties of 5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one?
5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one has a molecular weight of 244.18 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 141050527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).