2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

C10H15F3N4O2S — CID 103726132

IUPAC2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESCC(C)n1cnnc1SCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C10H15F3N4O2S/c1-6(2)17-5-15-16-9(17)20-4-8(19)14-3-7(18)10(11,12)13/h5-7,18H,3-4H2,1-2H3,(H,14,19)
InChIKeyAAOIKVWBCJJULA-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.99
Rot. Bonds6

About 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (PubChem CID 103726132) has the molecular formula C10H15F3N4O2S and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
PubChem CID103726132
Molecular FormulaC10H15F3N4O2S
Molecular Weight312.32 g/mol
Exact Mass312.09
IUPAC Name2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESCC(C)n1cnnc1SCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C10H15F3N4O2S/c1-6(2)17-5-15-16-9(17)20-4-8(19)14-3-7(18)10(11,12)13/h5-7,18H,3-4H2,1-2H3,(H,14,19)
InChIKeyAAOIKVWBCJJULA-UHFFFAOYSA-N
XLogP0.99
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide with MolForge

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Related Compounds

2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 45792874
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8292561
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78759418
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 78759525
2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78759779
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726137
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726320
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-difluoro-2-hydroxypropyl)acetamide
CID 103769789
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide
CID 103769795
N-(3,3-difluoro-2-hydroxypropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 103770373
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103915488
N-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103915595

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (CID 103726132) is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The canonical SMILES for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is CC(C)n1cnnc1SCC(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The InChIKey is AAOIKVWBCJJULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2S/c1-6(2)17-5-15-16-9(17)20-4-8(19)14-3-7(18)10(11,12)13/h5-7,18H,3-4H2,1-2H3,(H,14,19).
What are the key properties of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide has a molecular weight of 312.32 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is sourced from PubChem (CID 103726132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).