2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide

C13H20F3N5OS — CID 47060549

IUPAC2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide
SMILESCCCN(Cn1nc(C2CC2)n(CC(N)=O)c1=S)CC(F)(F)F
InChIInChI=1S/C13H20F3N5OS/c1-2-5-19(7-13(14,15)16)8-21-12(23)20(6-10(17)22)11(18-21)9-3-4-9/h9H,2-8H2,1H3,(H2,17,22)
InChIKeyQAPSLRLDTFYZNX-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.01
Rot. Bonds8

About 2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide

2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide (PubChem CID 47060549) has the molecular formula C13H20F3N5OS and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide
PubChem CID47060549
Molecular FormulaC13H20F3N5OS
Molecular Weight351.40 g/mol
Exact Mass351.13
IUPAC Name2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide
SMILESCCCN(Cn1nc(C2CC2)n(CC(N)=O)c1=S)CC(F)(F)F
InChIInChI=1S/C13H20F3N5OS/c1-2-5-19(7-13(14,15)16)8-21-12(23)20(6-10(17)22)11(18-21)9-3-4-9/h9H,2-8H2,1H3,(H2,17,22)
InChIKeyQAPSLRLDTFYZNX-UHFFFAOYSA-N
XLogP2.01
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide (CID 47060549) is 2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide is CCCN(Cn1nc(C2CC2)n(CC(N)=O)c1=S)CC(F)(F)F.
What is the InChIKey of 2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide?
The InChIKey is QAPSLRLDTFYZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5OS/c1-2-5-19(7-13(14,15)16)8-21-12(23)20(6-10(17)22)11(18-21)9-3-4-9/h9H,2-8H2,1H3,(H2,17,22).
What are the key properties of 2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide?
2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide has a molecular weight of 351.40 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 47060549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).