N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide

C11H17F3N4OS — CID 72848547

IUPACN-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCSCC[C@H](NC(C)=O)c1nc(C)nn1CC(F)(F)F
InChIInChI=1S/C11H17F3N4OS/c1-7-15-10(18(17-7)6-11(12,13)14)9(4-5-20-3)16-8(2)19/h9H,4-6H2,1-3H3,(H,16,19)/t9-/m0/s1
InChIKeyUYAOQOBZKZVBPD-VIFPVBQESA-N
MW310.35 g/mol
LogP2.08
Rot. Bonds6

About N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide

N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 72848547) has the molecular formula C11H17F3N4OS and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID72848547
Molecular FormulaC11H17F3N4OS
Molecular Weight310.35 g/mol
Exact Mass310.11
IUPAC NameN-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCSCC[C@H](NC(C)=O)c1nc(C)nn1CC(F)(F)F
InChIInChI=1S/C11H17F3N4OS/c1-7-15-10(18(17-7)6-11(12,13)14)9(4-5-20-3)16-8(2)19/h9H,4-6H2,1-3H3,(H,16,19)/t9-/m0/s1
InChIKeyUYAOQOBZKZVBPD-VIFPVBQESA-N
XLogP2.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide (CID 72848547) is N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide is CSCC[C@H](NC(C)=O)c1nc(C)nn1CC(F)(F)F.
What is the InChIKey of N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is UYAOQOBZKZVBPD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17F3N4OS/c1-7-15-10(18(17-7)6-11(12,13)14)9(4-5-20-3)16-8(2)19/h9H,4-6H2,1-3H3,(H,16,19)/t9-/m0/s1.
What are the key properties of N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide?
N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 310.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methylsulfanyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 72848547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).