4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

C13H13F3N4OS — CID 36579698

IUPAC4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESO=C(CCCSc1ccccc1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H13F3N4OS/c14-13(15,16)11-18-12(20-19-11)17-10(21)7-4-8-22-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,17,18,19,20,21)
InChIKeyMYODMAUYGZEVJM-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.33
Rot. Bonds6

About 4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (PubChem CID 36579698) has the molecular formula C13H13F3N4OS and a molecular weight of 330.33 g/mol. Its IUPAC name is 4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

Compound Name4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
PubChem CID36579698
Molecular FormulaC13H13F3N4OS
Molecular Weight330.33 g/mol
Exact Mass330.08
IUPAC Name4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESO=C(CCCSc1ccccc1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H13F3N4OS/c14-13(15,16)11-18-12(20-19-11)17-10(21)7-4-8-22-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,17,18,19,20,21)
InChIKeyMYODMAUYGZEVJM-UHFFFAOYSA-N
XLogP3.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The IUPAC name of 4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (CID 36579698) is 4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.
What is the SMILES notation for 4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The canonical SMILES for 4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is O=C(CCCSc1ccccc1)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The InChIKey is MYODMAUYGZEVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS/c14-13(15,16)11-18-12(20-19-11)17-10(21)7-4-8-22-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,17,18,19,20,21).
What are the key properties of 4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide has a molecular weight of 330.33 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 36579698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).