2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C10H12F3N5O2S — CID 8739409

IUPAC2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESC=CCn1cnnc1SCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H12F3N5O2S/c1-2-3-18-6-15-17-9(18)21-4-7(19)16-8(20)14-5-10(11,12)13/h2,6H,1,3-5H2,(H2,14,16,19,20)
InChIKeyGSCQMHHUKDBNIZ-UHFFFAOYSA-N
MW323.30 g/mol
LogP0.94
Rot. Bonds6

About 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 8739409) has the molecular formula C10H12F3N5O2S and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID8739409
Molecular FormulaC10H12F3N5O2S
Molecular Weight323.30 g/mol
Exact Mass323.07
IUPAC Name2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESC=CCn1cnnc1SCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H12F3N5O2S/c1-2-3-18-6-15-17-9(18)21-4-7(19)16-8(20)14-5-10(11,12)13/h2,6H,1,3-5H2,(H2,14,16,19,20)
InChIKeyGSCQMHHUKDBNIZ-UHFFFAOYSA-N
XLogP0.94
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)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-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2404744
2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8098304
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8236257
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8292561
2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8957872
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 16266013
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 41594101
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 47023521
N-(ethylcarbamoyl)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 49582053
N-(ethylcarbamoyl)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 49582068
(2R)-N-(ethylcarbamoyl)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 94413428
(2S)-N-(ethylcarbamoyl)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 94413429

Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 8739409) is 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is C=CCn1cnnc1SCC(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is GSCQMHHUKDBNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O2S/c1-2-3-18-6-15-17-9(18)21-4-7(19)16-8(20)14-5-10(11,12)13/h2,6H,1,3-5H2,(H2,14,16,19,20).
What are the key properties of 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 323.30 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 8739409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).