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

C13H23N5OS — CID 13208275

IUPAC3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide
SMILESCCNC(=O)CCSCc1nnnn1C1CCCCC1
InChIInChI=1S/C13H23N5OS/c1-2-14-13(19)8-9-20-10-12-15-16-17-18(12)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,14,19)
InChIKeyNRVRCBHVPRVELP-UHFFFAOYSA-N
MW297.43 g/mol
LogP1.94
Rot. Bonds7

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

3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide (PubChem CID 13208275) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide
PubChem CID13208275
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide
SMILESCCNC(=O)CCSCc1nnnn1C1CCCCC1
InChIInChI=1S/C13H23N5OS/c1-2-14-13(19)8-9-20-10-12-15-16-17-18(12)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,14,19)
InChIKeyNRVRCBHVPRVELP-UHFFFAOYSA-N
XLogP1.94
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 51.94
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-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide?
The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide (CID 13208275) is 3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide.
What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide?
The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide is CCNC(=O)CCSCc1nnnn1C1CCCCC1.
What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide?
The InChIKey is NRVRCBHVPRVELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-2-14-13(19)8-9-20-10-12-15-16-17-18(12)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,14,19).
What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide?
3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide has a molecular weight of 297.43 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclohexyltetrazol-5-yl)methylsulfanyl]-N-ethylpropanamide is sourced from PubChem (CID 13208275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).