2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

C15H17N3O2S — CID 42952461

IUPAC2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESCc1ccc(/C=C/c2nc(SC3CCCCC3=O)n[nH]2)o1
InChIInChI=1S/C15H17N3O2S/c1-10-6-7-11(20-10)8-9-14-16-15(18-17-14)21-13-5-3-2-4-12(13)19/h6-9,13H,2-5H2,1H3,(H,16,17,18)/b9-8+
InChIKeyDOPUIOGAEMHFNT-CMDGGOBGSA-N
MW303.39 g/mol
LogP3.48
Rot. Bonds4

About 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 42952461) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID42952461
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESCc1ccc(/C=C/c2nc(SC3CCCCC3=O)n[nH]2)o1
InChIInChI=1S/C15H17N3O2S/c1-10-6-7-11(20-10)8-9-14-16-15(18-17-14)21-13-5-3-2-4-12(13)19/h6-9,13H,2-5H2,1H3,(H,16,17,18)/b9-8+
InChIKeyDOPUIOGAEMHFNT-CMDGGOBGSA-N
XLogP3.48
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 42952461) is 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is Cc1ccc(/C=C/c2nc(SC3CCCCC3=O)n[nH]2)o1.
What is the InChIKey of 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is DOPUIOGAEMHFNT-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-6-7-11(20-10)8-9-14-16-15(18-17-14)21-13-5-3-2-4-12(13)19/h6-9,13H,2-5H2,1H3,(H,16,17,18)/b9-8+.
What are the key properties of 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 303.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 42952461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).