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

C16H22F4N6OS — CID 3461275

IUPAC2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)NCC(C)C
InChIInChI=1S/C16H22F4N6OS/c1-4-25-12(7-26-11(15(19)20)5-10(24-26)14(17)18)22-23-16(25)28-8-13(27)21-6-9(2)3/h5,9,14-15H,4,6-8H2,1-3H3,(H,21,27)
InChIKeyBVJJADCIZWCBAI-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.28
Rot. Bonds10

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

2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 3461275) has the molecular formula C16H22F4N6OS and a molecular weight of 422.45 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-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID3461275
Molecular FormulaC16H22F4N6OS
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Name2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)NCC(C)C
InChIInChI=1S/C16H22F4N6OS/c1-4-25-12(7-26-11(15(19)20)5-10(24-26)14(17)18)22-23-16(25)28-8-13(27)21-6-9(2)3/h5,9,14-15H,4,6-8H2,1-3H3,(H,21,27)
InChIKeyBVJJADCIZWCBAI-UHFFFAOYSA-N
XLogP3.28
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 5241737
2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6209318
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 21013492
2-[[5-(1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 19580633
2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4776144
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7681713
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methylpropyl)propanamide
CID 19532167
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-(1-ethylpyrazol-3-yl)ethyl]acetamide
CID 19518258
2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18774447
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide
CID 42730710
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 63313356
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 4816060

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-(2-methylpropyl)acetamide?
The IUPAC name of 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 3461275) is 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.
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-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide is CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)NCC(C)C.
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-(2-methylpropyl)acetamide?
The InChIKey is BVJJADCIZWCBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4N6OS/c1-4-25-12(7-26-11(15(19)20)5-10(24-26)14(17)18)22-23-16(25)28-8-13(27)21-6-9(2)3/h5,9,14-15H,4,6-8H2,1-3H3,(H,21,27).
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-(2-methylpropyl)acetamide?
2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 422.45 g/mol, XLogP of 3.28, 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-(2-methylpropyl)acetamide is sourced from PubChem (CID 3461275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).