N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H20N6O2S — CID 1313550

IUPACN-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1nc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2C)c1C
InChIInChI=1S/C16H20N6O2S/c1-5-22-11(3)14(10(2)20-22)17-13(23)9-25-16-19-18-15(21(16)4)12-7-6-8-24-12/h6-8H,5,9H2,1-4H3,(H,17,23)
InChIKeyWIHSCIIMPABBMR-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.64
Rot. Bonds6

About N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1313550) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1313550
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC NameN-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1nc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2C)c1C
InChIInChI=1S/C16H20N6O2S/c1-5-22-11(3)14(10(2)20-22)17-13(23)9-25-16-19-18-15(21(16)4)12-7-6-8-24-12/h6-8H,5,9H2,1-4H3,(H,17,23)
InChIKeyWIHSCIIMPABBMR-UHFFFAOYSA-N
XLogP2.64
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1313550) is N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1nc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2C)c1C.
What is the InChIKey of N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WIHSCIIMPABBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-5-22-11(3)14(10(2)20-22)17-13(23)9-25-16-19-18-15(21(16)4)12-7-6-8-24-12/h6-8H,5,9H2,1-4H3,(H,17,23).
What are the key properties of N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 360.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1313550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).