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

C12H13F3N4OS — CID 62882836

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccc(C(F)(F)F)cc2N)n[nH]c1=O
InChIInChI=1S/C12H13F3N4OS/c1-6(2)19-10(20)17-18-11(19)21-9-4-3-7(5-8(9)16)12(13,14)15/h3-6H,16H2,1-2H3,(H,17,20)
InChIKeyMDTZUCGKUHYJDB-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.90
Rot. Bonds3

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

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882836) has the molecular formula C12H13F3N4OS and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882836
Molecular FormulaC12H13F3N4OS
Molecular Weight318.32 g/mol
Exact Mass318.08
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccc(C(F)(F)F)cc2N)n[nH]c1=O
InChIInChI=1S/C12H13F3N4OS/c1-6(2)19-10(20)17-18-11(19)21-9-4-3-7(5-8(9)16)12(13,14)15/h3-6H,16H2,1-2H3,(H,17,20)
InChIKeyMDTZUCGKUHYJDB-UHFFFAOYSA-N
XLogP2.90
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882836) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2ccc(C(F)(F)F)cc2N)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is MDTZUCGKUHYJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS/c1-6(2)19-10(20)17-18-11(19)21-9-4-3-7(5-8(9)16)12(13,14)15/h3-6H,16H2,1-2H3,(H,17,20).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 318.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).