N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide

C8H15N5OS — CID 13208271

IUPACN-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide
SMILESCCNC(=O)CCSCc1nnnn1C
InChIInChI=1S/C8H15N5OS/c1-3-9-8(14)4-5-15-6-7-10-11-12-13(7)2/h3-6H2,1-2H3,(H,9,14)
InChIKeyQCAUQMJUMPTAIZ-UHFFFAOYSA-N
MW229.31 g/mol
LogP-0.03
Rot. Bonds6

About N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide

N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide (PubChem CID 13208271) has the molecular formula C8H15N5OS and a molecular weight of 229.31 g/mol. Its IUPAC name is N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide
PubChem CID13208271
Molecular FormulaC8H15N5OS
Molecular Weight229.31 g/mol
Exact Mass229.10
IUPAC NameN-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide
SMILESCCNC(=O)CCSCc1nnnn1C
InChIInChI=1S/C8H15N5OS/c1-3-9-8(14)4-5-15-6-7-10-11-12-13(7)2/h3-6H2,1-2H3,(H,9,14)
InChIKeyQCAUQMJUMPTAIZ-UHFFFAOYSA-N
XLogP-0.03
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 5-0.03
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 N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide?
The IUPAC name of N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide (CID 13208271) is N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide is CCNC(=O)CCSCc1nnnn1C.
What is the InChIKey of N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide?
The InChIKey is QCAUQMJUMPTAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5OS/c1-3-9-8(14)4-5-15-6-7-10-11-12-13(7)2/h3-6H2,1-2H3,(H,9,14).
What are the key properties of N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide?
N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide has a molecular weight of 229.31 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 13208271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).