2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C10H14F3N5O2S — CID 17392167

IUPAC2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCC(C)c1nc(SCC(=O)NC(=O)NCC(F)(F)F)n[nH]1
InChIInChI=1S/C10H14F3N5O2S/c1-5(2)7-16-9(18-17-7)21-3-6(19)15-8(20)14-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,16,17,18)(H2,14,15,19,20)
InChIKeyREKKNHSOISFRGL-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.41
Rot. Bonds5

About 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 17392167) has the molecular formula C10H14F3N5O2S and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID17392167
Molecular FormulaC10H14F3N5O2S
Molecular Weight325.32 g/mol
Exact Mass325.08
IUPAC Name2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCC(C)c1nc(SCC(=O)NC(=O)NCC(F)(F)F)n[nH]1
InChIInChI=1S/C10H14F3N5O2S/c1-5(2)7-16-9(18-17-7)21-3-6(19)15-8(20)14-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,16,17,18)(H2,14,15,19,20)
InChIKeyREKKNHSOISFRGL-UHFFFAOYSA-N
XLogP1.41
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2090862
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 9551992
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2458518
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2560954
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2418475
N-(ethylcarbamoyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51107621
N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2533099
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2601730
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 3533848
N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3606476
N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3917499
N-(2-methylpropylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4436499

Frequently Asked Questions

What is the IUPAC name of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 17392167) is 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is CC(C)c1nc(SCC(=O)NC(=O)NCC(F)(F)F)n[nH]1.
What is the InChIKey of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is REKKNHSOISFRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O2S/c1-5(2)7-16-9(18-17-7)21-3-6(19)15-8(20)14-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,16,17,18)(H2,14,15,19,20).
What are the key properties of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 325.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 17392167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).