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

C12H13F3N4OS — CID 62884760

IUPAC3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(N)cc2C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C12H13F3N4OS/c1-2-5-19-10(20)17-18-11(19)21-9-4-3-7(16)6-8(9)12(13,14)15/h3-4,6H,2,5,16H2,1H3,(H,17,20)
InChIKeyLDYWVTLJNXHUQZ-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.73
Rot. Bonds4

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

3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62884760) has the molecular formula C12H13F3N4OS and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62884760
Molecular FormulaC12H13F3N4OS
Molecular Weight318.32 g/mol
Exact Mass318.08
IUPAC Name3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(N)cc2C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C12H13F3N4OS/c1-2-5-19-10(20)17-18-11(19)21-9-4-3-7(16)6-8(9)12(13,14)15/h3-4,6H,2,5,16H2,1H3,(H,17,20)
InChIKeyLDYWVTLJNXHUQZ-UHFFFAOYSA-N
XLogP2.73
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.73
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-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63734138
3-(2-amino-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882302
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63817820
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63371607
3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882174
3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62056619
3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63819859
3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 55129091
3-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63809151
3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882303
3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 82787169
methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 62883964

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 62884760) is 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2ccc(N)cc2C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is LDYWVTLJNXHUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS/c1-2-5-19-10(20)17-18-11(19)21-9-4-3-7(16)6-8(9)12(13,14)15/h3-4,6H,2,5,16H2,1H3,(H,17,20).
What are the key properties of 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 318.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).