3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide

C13H25N5OS — CID 13208277

IUPAC3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide
SMILESCCCCn1nnnc1CSCCC(=O)N(CC)CC
InChIInChI=1S/C13H25N5OS/c1-4-7-9-18-12(14-15-16-18)11-20-10-8-13(19)17(5-2)6-3/h4-11H2,1-3H3
InChIKeyXQHJADOVBBQMRS-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.96
Rot. Bonds10

About 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide

3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide (PubChem CID 13208277) has the molecular formula C13H25N5OS and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide
PubChem CID13208277
Molecular FormulaC13H25N5OS
Molecular Weight299.44 g/mol
Exact Mass299.18
IUPAC Name3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide
SMILESCCCCn1nnnc1CSCCC(=O)N(CC)CC
InChIInChI=1S/C13H25N5OS/c1-4-7-9-18-12(14-15-16-18)11-20-10-8-13(19)17(5-2)6-3/h4-11H2,1-3H3
InChIKeyXQHJADOVBBQMRS-UHFFFAOYSA-N
XLogP1.96
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide?
The IUPAC name of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide (CID 13208277) is 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide is CCCCn1nnnc1CSCCC(=O)N(CC)CC.
What is the InChIKey of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide?
The InChIKey is XQHJADOVBBQMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5OS/c1-4-7-9-18-12(14-15-16-18)11-20-10-8-13(19)17(5-2)6-3/h4-11H2,1-3H3.
What are the key properties of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide?
3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide has a molecular weight of 299.44 g/mol, XLogP of 1.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N,N-diethylpropanamide is sourced from PubChem (CID 13208277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).