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

C11H21N5OS — CID 13208274

IUPAC3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide
SMILESCCCCn1nnnc1CSCCC(=O)NCC
InChIInChI=1S/C11H21N5OS/c1-3-5-7-16-10(13-14-15-16)9-18-8-6-11(17)12-4-2/h3-9H2,1-2H3,(H,12,17)
InChIKeyPPFSTHXURMKPLT-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.23
Rot. Bonds9

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

3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide (PubChem CID 13208274) has the molecular formula C11H21N5OS and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide
PubChem CID13208274
Molecular FormulaC11H21N5OS
Molecular Weight271.39 g/mol
Exact Mass271.15
IUPAC Name3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide
SMILESCCCCn1nnnc1CSCCC(=O)NCC
InChIInChI=1S/C11H21N5OS/c1-3-5-7-16-10(13-14-15-16)9-18-8-6-11(17)12-4-2/h3-9H2,1-2H3,(H,12,17)
InChIKeyPPFSTHXURMKPLT-UHFFFAOYSA-N
XLogP1.23
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
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-ethylpropanamide?
The IUPAC name of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide (CID 13208274) is 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide.
What is the SMILES notation for 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide?
The canonical SMILES for 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide is CCCCn1nnnc1CSCCC(=O)NCC.
What is the InChIKey of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide?
The InChIKey is PPFSTHXURMKPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5OS/c1-3-5-7-16-10(13-14-15-16)9-18-8-6-11(17)12-4-2/h3-9H2,1-2H3,(H,12,17).
What are the key properties of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide?
3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide has a molecular weight of 271.39 g/mol, XLogP of 1.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide is sourced from PubChem (CID 13208274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).