N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide

C17H25N5OS — CID 3062262

IUPACN,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide
SMILESCCc1ccc(-n2nnnc2CSCCC(=O)N(CC)CC)cc1
InChIInChI=1S/C17H25N5OS/c1-4-14-7-9-15(10-8-14)22-16(18-19-20-22)13-24-12-11-17(23)21(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3
InChIKeyYGJPZHHSAQYFEG-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.72
Rot. Bonds9

About N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide

N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide (PubChem CID 3062262) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide
PubChem CID3062262
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC NameN,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide
SMILESCCc1ccc(-n2nnnc2CSCCC(=O)N(CC)CC)cc1
InChIInChI=1S/C17H25N5OS/c1-4-14-7-9-15(10-8-14)22-16(18-19-20-22)13-24-12-11-17(23)21(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3
InChIKeyYGJPZHHSAQYFEG-UHFFFAOYSA-N
XLogP2.72
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.72
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 N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide?
The IUPAC name of N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide (CID 3062262) is N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide.
What is the SMILES notation for N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide?
The canonical SMILES for N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide is CCc1ccc(-n2nnnc2CSCCC(=O)N(CC)CC)cc1.
What is the InChIKey of N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide?
The InChIKey is YGJPZHHSAQYFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-4-14-7-9-15(10-8-14)22-16(18-19-20-22)13-24-12-11-17(23)21(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3.
What are the key properties of N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide?
N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide has a molecular weight of 347.49 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide is sourced from PubChem (CID 3062262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).