2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide

C11H17F3N4OS — CID 96569159

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide
SMILESCc1nc(SCC(=O)N[C@@H](C(C)(C)C)C(F)(F)F)n[nH]1
InChIInChI=1S/C11H17F3N4OS/c1-6-15-9(18-17-6)20-5-7(19)16-8(10(2,3)4)11(12,13)14/h8H,5H2,1-4H3,(H,16,19)(H,15,17,18)/t8-/m0/s1
InChIKeyAYNAFHXCHDUYDF-QMMMGPOBSA-N
MW310.35 g/mol
LogP2.30
Rot. Bonds4

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide (PubChem CID 96569159) has the molecular formula C11H17F3N4OS and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide
PubChem CID96569159
Molecular FormulaC11H17F3N4OS
Molecular Weight310.35 g/mol
Exact Mass310.11
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide
SMILESCc1nc(SCC(=O)N[C@@H](C(C)(C)C)C(F)(F)F)n[nH]1
InChIInChI=1S/C11H17F3N4OS/c1-6-15-9(18-17-6)20-5-7(19)16-8(10(2,3)4)11(12,13)14/h8H,5H2,1-4H3,(H,16,19)(H,15,17,18)/t8-/m0/s1
InChIKeyAYNAFHXCHDUYDF-QMMMGPOBSA-N
XLogP2.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide (CID 96569159) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide is Cc1nc(SCC(=O)N[C@@H](C(C)(C)C)C(F)(F)F)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide?
The InChIKey is AYNAFHXCHDUYDF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17F3N4OS/c1-6-15-9(18-17-6)20-5-7(19)16-8(10(2,3)4)11(12,13)14/h8H,5H2,1-4H3,(H,16,19)(H,15,17,18)/t8-/m0/s1.
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide has a molecular weight of 310.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide is sourced from PubChem (CID 96569159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).