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

C11H16N6OS — CID 4770360

IUPAC2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cn2nccc2C)nnc1SCC(N)=O
InChIInChI=1S/C11H16N6OS/c1-3-16-10(6-17-8(2)4-5-13-17)14-15-11(16)19-7-9(12)18/h4-5H,3,6-7H2,1-2H3,(H2,12,18)
InChIKeyHVAWYXGMGVTTPO-UHFFFAOYSA-N
MW280.36 g/mol
LogP0.43
Rot. Bonds6

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

2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4770360) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4770360
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Name2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cn2nccc2C)nnc1SCC(N)=O
InChIInChI=1S/C11H16N6OS/c1-3-16-10(6-17-8(2)4-5-13-17)14-15-11(16)19-7-9(12)18/h4-5H,3,6-7H2,1-2H3,(H2,12,18)
InChIKeyHVAWYXGMGVTTPO-UHFFFAOYSA-N
XLogP0.43
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4770360) is 2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(Cn2nccc2C)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HVAWYXGMGVTTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS/c1-3-16-10(6-17-8(2)4-5-13-17)14-15-11(16)19-7-9(12)18/h4-5H,3,6-7H2,1-2H3,(H2,12,18).
What are the key properties of 2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 280.36 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4770360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).