2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide

C10H12F3N5O2S — CID 2404744

IUPAC2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C10H12F3N5O2S/c1-3-4-14-8(20)15-6(19)5-21-9-17-16-7(18(9)2)10(11,12)13/h3H,1,4-5H2,2H3,(H2,14,15,19,20)
InChIKeyOBMFNHGYGJCRSM-UHFFFAOYSA-N
MW323.30 g/mol
LogP0.94
Rot. Bonds5

About 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 2404744) has the molecular formula C10H12F3N5O2S and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID2404744
Molecular FormulaC10H12F3N5O2S
Molecular Weight323.30 g/mol
Exact Mass323.07
IUPAC Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C10H12F3N5O2S/c1-3-4-14-8(20)15-6(19)5-21-9-17-16-7(18(9)2)10(11,12)13/h3H,1,4-5H2,2H3,(H2,14,15,19,20)
InChIKeyOBMFNHGYGJCRSM-UHFFFAOYSA-N
XLogP0.94
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (CID 2404744) is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C.
What is the InChIKey of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is OBMFNHGYGJCRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O2S/c1-3-4-14-8(20)15-6(19)5-21-9-17-16-7(18(9)2)10(11,12)13/h3H,1,4-5H2,2H3,(H2,14,15,19,20).
What are the key properties of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 323.30 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 2404744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).