methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate

C14H20N4O3S — CID 74020253

IUPACmethyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate
SMILESCOC(=O)CCn1nncc1C=C1CNCCC1SC(C)=O
InChIInChI=1S/C14H20N4O3S/c1-10(19)22-13-3-5-15-8-11(13)7-12-9-16-17-18(12)6-4-14(20)21-2/h7,9,13,15H,3-6,8H2,1-2H3
InChIKeyHLYBOPVKIGNYBN-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.87
Rot. Bonds5

About methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate

methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate (PubChem CID 74020253) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate
PubChem CID74020253
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Namemethyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate
SMILESCOC(=O)CCn1nncc1C=C1CNCCC1SC(C)=O
InChIInChI=1S/C14H20N4O3S/c1-10(19)22-13-3-5-15-8-11(13)7-12-9-16-17-18(12)6-4-14(20)21-2/h7,9,13,15H,3-6,8H2,1-2H3
InChIKeyHLYBOPVKIGNYBN-UHFFFAOYSA-N
XLogP0.87
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate?
The IUPAC name of methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate (CID 74020253) is methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate is COC(=O)CCn1nncc1C=C1CNCCC1SC(C)=O.
What is the InChIKey of methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate?
The InChIKey is HLYBOPVKIGNYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-10(19)22-13-3-5-15-8-11(13)7-12-9-16-17-18(12)6-4-14(20)21-2/h7,9,13,15H,3-6,8H2,1-2H3.
What are the key properties of methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate?
methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate has a molecular weight of 324.41 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 74020253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).