2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

C15H18F4N6OS — CID 3461203

IUPAC2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(Cn2nc(C(F)F)cc2C(F)F)n1CC
InChIInChI=1S/C15H18F4N6OS/c1-3-5-20-12(26)8-27-15-22-21-11(24(15)4-2)7-25-10(14(18)19)6-9(23-25)13(16)17/h3,6,13-14H,1,4-5,7-8H2,2H3,(H,20,26)
InChIKeyZCUTVTSDUYQOBW-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.81
Rot. Bonds10

About 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 3461203) has the molecular formula C15H18F4N6OS and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID3461203
Molecular FormulaC15H18F4N6OS
Molecular Weight406.41 g/mol
Exact Mass406.12
IUPAC Name2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(Cn2nc(C(F)F)cc2C(F)F)n1CC
InChIInChI=1S/C15H18F4N6OS/c1-3-5-20-12(26)8-27-15-22-21-11(24(15)4-2)7-25-10(14(18)19)6-9(23-25)13(16)17/h3,6,13-14H,1,4-5,7-8H2,2H3,(H,20,26)
InChIKeyZCUTVTSDUYQOBW-UHFFFAOYSA-N
XLogP2.81
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 3461203) is 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(Cn2nc(C(F)F)cc2C(F)F)n1CC.
What is the InChIKey of 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is ZCUTVTSDUYQOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N6OS/c1-3-5-20-12(26)8-27-15-22-21-11(24(15)4-2)7-25-10(14(18)19)6-9(23-25)13(16)17/h3,6,13-14H,1,4-5,7-8H2,2H3,(H,20,26).
What are the key properties of 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 406.41 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 3461203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).