1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C12H17N5OS — CID 35535016

IUPAC1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCCn1ccc(-c2nnc(SCC(C)=O)n2CC)n1
InChIInChI=1S/C12H17N5OS/c1-4-16-7-6-10(15-16)11-13-14-12(17(11)5-2)19-8-9(3)18/h6-7H,4-5,8H2,1-3H3
InChIKeyZXSKUDOLYLCXGR-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.86
Rot. Bonds6

About 1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 35535016) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID35535016
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCCn1ccc(-c2nnc(SCC(C)=O)n2CC)n1
InChIInChI=1S/C12H17N5OS/c1-4-16-7-6-10(15-16)11-13-14-12(17(11)5-2)19-8-9(3)18/h6-7H,4-5,8H2,1-3H3
InChIKeyZXSKUDOLYLCXGR-UHFFFAOYSA-N
XLogP1.86
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 35535016) is 1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CCn1ccc(-c2nnc(SCC(C)=O)n2CC)n1.
What is the InChIKey of 1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is ZXSKUDOLYLCXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-4-16-7-6-10(15-16)11-13-14-12(17(11)5-2)19-8-9(3)18/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 279.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 35535016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).