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

C14H21F3N4OS — CID 55523947

IUPAC2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)NC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H21F3N4OS/c1-9(2)21-8-18-20-13(21)23-7-12(22)19-11-6-4-3-5-10(11)14(15,16)17/h8-11H,3-7H2,1-2H3,(H,19,22)
InChIKeyXLGSTKPCRUJRTK-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.19
Rot. Bonds5

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

2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide (PubChem CID 55523947) has the molecular formula C14H21F3N4OS and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide
PubChem CID55523947
Molecular FormulaC14H21F3N4OS
Molecular Weight350.41 g/mol
Exact Mass350.14
IUPAC Name2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)NC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H21F3N4OS/c1-9(2)21-8-18-20-13(21)23-7-12(22)19-11-6-4-3-5-10(11)14(15,16)17/h8-11H,3-7H2,1-2H3,(H,19,22)
InChIKeyXLGSTKPCRUJRTK-UHFFFAOYSA-N
XLogP3.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide?
The IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide (CID 55523947) is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide?
The canonical SMILES for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide is CC(C)n1cnnc1SCC(=O)NC1CCCCC1C(F)(F)F.
What is the InChIKey of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide?
The InChIKey is XLGSTKPCRUJRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4OS/c1-9(2)21-8-18-20-13(21)23-7-12(22)19-11-6-4-3-5-10(11)14(15,16)17/h8-11H,3-7H2,1-2H3,(H,19,22).
What are the key properties of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide?
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)cyclohexyl]acetamide has a molecular weight of 350.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-(trifluoromethyl)cyclohexyl]acetamide is sourced from PubChem (CID 55523947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).