2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

C16H20F2N6OS — CID 5241717

IUPAC2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(Cn2nc(C(F)F)cc2C)n1C1CC1
InChIInChI=1S/C16H20F2N6OS/c1-3-6-19-14(25)9-26-16-21-20-13(24(16)11-4-5-11)8-23-10(2)7-12(22-23)15(17)18/h3,7,11,15H,1,4-6,8-9H2,2H3,(H,19,25)
InChIKeyVAFKTCFMTYWLPH-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.50
Rot. Bonds9

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

2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 5241717) has the molecular formula C16H20F2N6OS and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID5241717
Molecular FormulaC16H20F2N6OS
Molecular Weight382.44 g/mol
Exact Mass382.14
IUPAC Name2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(Cn2nc(C(F)F)cc2C)n1C1CC1
InChIInChI=1S/C16H20F2N6OS/c1-3-6-19-14(25)9-26-16-21-20-13(24(16)11-4-5-11)8-23-10(2)7-12(22-23)15(17)18/h3,7,11,15H,1,4-6,8-9H2,2H3,(H,19,25)
InChIKeyVAFKTCFMTYWLPH-UHFFFAOYSA-N
XLogP2.50
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16257875
N-{3-Cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetamide
CID 91910745
2-[[4-ethyl-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 4769161
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 8010762
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8026848
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide
CID 46957550
1-[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]-2-[(5-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4768429
2-[[5-[[3,5-Bis(difluoromethyl)-1H-pyrazol-1-yl]methyl]-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-1-[4,5-dihydro-5-hydroxy-3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone
CID 4768567
2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 4769126
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4769136
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4769167
N-[3-(difluoromethyl)-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3461198

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 5241717) is 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(Cn2nc(C(F)F)cc2C)n1C1CC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is VAFKTCFMTYWLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N6OS/c1-3-6-19-14(25)9-26-16-21-20-13(24(16)11-4-5-11)8-23-10(2)7-12(22-23)15(17)18/h3,7,11,15H,1,4-6,8-9H2,2H3,(H,19,25).
What are the key properties of 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 382.44 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 5241717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).