4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one

C18H33N3OS — CID 121444425

IUPAC4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one
SMILESCCCn1cc(CCCCCCCCCSCCC(C)=O)nn1
InChIInChI=1S/C18H33N3OS/c1-3-13-21-16-18(19-20-21)11-9-7-5-4-6-8-10-14-23-15-12-17(2)22/h16H,3-15H2,1-2H3
InChIKeyUIRVRAWPXVPTOG-UHFFFAOYSA-N
MW339.55 g/mol
LogP4.67
Rot. Bonds15

About 4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one

4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one (PubChem CID 121444425) has the molecular formula C18H33N3OS and a molecular weight of 339.55 g/mol. Its IUPAC name is 4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one.

Molecular Properties

Compound Name4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one
PubChem CID121444425
Molecular FormulaC18H33N3OS
Molecular Weight339.55 g/mol
Exact Mass339.23
IUPAC Name4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one
SMILESCCCn1cc(CCCCCCCCCSCCC(C)=O)nn1
InChIInChI=1S/C18H33N3OS/c1-3-13-21-16-18(19-20-21)11-9-7-5-4-6-8-10-14-23-15-12-17(2)22/h16H,3-15H2,1-2H3
InChIKeyUIRVRAWPXVPTOG-UHFFFAOYSA-N
XLogP4.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one?
The IUPAC name of 4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one (CID 121444425) is 4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one.
What is the SMILES notation for 4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one?
The canonical SMILES for 4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one is CCCn1cc(CCCCCCCCCSCCC(C)=O)nn1.
What is the InChIKey of 4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one?
The InChIKey is UIRVRAWPXVPTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3OS/c1-3-13-21-16-18(19-20-21)11-9-7-5-4-6-8-10-14-23-15-12-17(2)22/h16H,3-15H2,1-2H3.
What are the key properties of 4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one?
4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one has a molecular weight of 339.55 g/mol, XLogP of 4.67, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one is sourced from PubChem (CID 121444425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).