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

C12H11F3N4OS — CID 42890590

IUPAC2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESCC(Sc1ccccc1)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H11F3N4OS/c1-7(21-8-5-3-2-4-6-8)9(20)16-11-17-10(18-19-11)12(13,14)15/h2-7H,1H3,(H2,16,17,18,19,20)
InChIKeyWSWQNRQVLWGXNQ-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.94
Rot. Bonds4

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

2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 42890590) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID42890590
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESCC(Sc1ccccc1)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H11F3N4OS/c1-7(21-8-5-3-2-4-6-8)9(20)16-11-17-10(18-19-11)12(13,14)15/h2-7H,1H3,(H2,16,17,18,19,20)
InChIKeyWSWQNRQVLWGXNQ-UHFFFAOYSA-N
XLogP2.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 42890590) is 2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is CC(Sc1ccccc1)C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is WSWQNRQVLWGXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c1-7(21-8-5-3-2-4-6-8)9(20)16-11-17-10(18-19-11)12(13,14)15/h2-7H,1H3,(H2,16,17,18,19,20).
What are the key properties of 2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 316.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 42890590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).