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

C10H9F3N4OS — CID 55129556

IUPAC3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ccc(N)c(C(F)(F)F)c2)n[nH]c1=O
InChIInChI=1S/C10H9F3N4OS/c1-17-8(18)15-16-9(17)19-5-2-3-7(14)6(4-5)10(11,12)13/h2-4H,14H2,1H3,(H,15,18)
InChIKeyNFSZFBRIGNYQIM-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.86
Rot. Bonds2

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

3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 55129556) has the molecular formula C10H9F3N4OS and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID55129556
Molecular FormulaC10H9F3N4OS
Molecular Weight290.27 g/mol
Exact Mass290.04
IUPAC Name3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ccc(N)c(C(F)(F)F)c2)n[nH]c1=O
InChIInChI=1S/C10H9F3N4OS/c1-17-8(18)15-16-9(17)19-5-2-3-7(14)6(4-5)10(11,12)13/h2-4H,14H2,1H3,(H,15,18)
InChIKeyNFSZFBRIGNYQIM-UHFFFAOYSA-N
XLogP1.86
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 55125124
3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55129511
3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 55201730
3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55201731
3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62057265
3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62057415
3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882300
3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882305
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882479
3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882661
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882836
3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882858

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 55129556) is 3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2ccc(N)c(C(F)(F)F)c2)n[nH]c1=O.
What is the InChIKey of 3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is NFSZFBRIGNYQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4OS/c1-17-8(18)15-16-9(17)19-5-2-3-7(14)6(4-5)10(11,12)13/h2-4H,14H2,1H3,(H,15,18).
What are the key properties of 3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 290.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).