2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide

C11H17F3N4O2S — CID 78900825

IUPAC2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C11H17F3N4O2S/c1-7(2)4-18(6-11(12,13)14)8(19)5-21-10-16-15-9(20)17(10)3/h7H,4-6H2,1-3H3,(H,15,20)
InChIKeyCSDHXDGNDSQENH-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.25
Rot. Bonds6

About 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide

2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 78900825) has the molecular formula C11H17F3N4O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID78900825
Molecular FormulaC11H17F3N4O2S
Molecular Weight326.34 g/mol
Exact Mass326.10
IUPAC Name2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C11H17F3N4O2S/c1-7(2)4-18(6-11(12,13)14)8(19)5-21-10-16-15-9(20)17(10)3/h7H,4-6H2,1-3H3,(H,15,20)
InChIKeyCSDHXDGNDSQENH-UHFFFAOYSA-N
XLogP1.25
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 47106395
N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 60519726
2-tert-butylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78877747
2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 79628956
3-amino-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 60947544
2-methoxy-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 60779660
2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 86998537
2-amino-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 115290162
3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 62230601
N-(2-methylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 86827429
ethyl 2-methyl-2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62883525
2-[2-(aminomethyl)phenyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 81312040

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 78900825) is 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide is CC(C)CN(CC(F)(F)F)C(=O)CSc1n[nH]c(=O)n1C.
What is the InChIKey of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is CSDHXDGNDSQENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2S/c1-7(2)4-18(6-11(12,13)14)8(19)5-21-10-16-15-9(20)17(10)3/h7H,4-6H2,1-3H3,(H,15,20).
What are the key properties of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 326.34 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 78900825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).