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

C13H17N5OS — CID 3070082

IUPACN-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide
SMILESCCNC(=O)CCSCc1nnnn1-c1ccccc1
InChIInChI=1S/C13H17N5OS/c1-2-14-13(19)8-9-20-10-12-15-16-17-18(12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,14,19)
InChIKeyUPLJXOHHBVVBBG-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.42
Rot. Bonds7

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

N-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide (PubChem CID 3070082) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide
PubChem CID3070082
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC NameN-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide
SMILESCCNC(=O)CCSCc1nnnn1-c1ccccc1
InChIInChI=1S/C13H17N5OS/c1-2-14-13(19)8-9-20-10-12-15-16-17-18(12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,14,19)
InChIKeyUPLJXOHHBVVBBG-UHFFFAOYSA-N
XLogP1.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.42
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-phenyltetrazol-5-yl)methylsulfanyl]propanamide?
The IUPAC name of N-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide (CID 3070082) is N-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide is CCNC(=O)CCSCc1nnnn1-c1ccccc1.
What is the InChIKey of N-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide?
The InChIKey is UPLJXOHHBVVBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-2-14-13(19)8-9-20-10-12-15-16-17-18(12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,14,19).
What are the key properties of N-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide?
N-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide has a molecular weight of 291.38 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 3070082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).