N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

C17H24N4O2S — CID 78759546

IUPACN-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCCN(C(=O)C(C)Sc1nncn1CCCOC)c1ccccc1
InChIInChI=1S/C17H24N4O2S/c1-4-21(15-9-6-5-7-10-15)16(22)14(2)24-17-19-18-13-20(17)11-8-12-23-3/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3
InChIKeyLJQYNJPSTHFTMV-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.85
Rot. Bonds9

About N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 78759546) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID78759546
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCCN(C(=O)C(C)Sc1nncn1CCCOC)c1ccccc1
InChIInChI=1S/C17H24N4O2S/c1-4-21(15-9-6-5-7-10-15)16(22)14(2)24-17-19-18-13-20(17)11-8-12-23-3/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3
InChIKeyLJQYNJPSTHFTMV-UHFFFAOYSA-N
XLogP2.85
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.85
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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Related Compounds

N-ethyl-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 51300392
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 78819723
N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 78841161
(2R)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 2673778
N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78841159
N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759447
N-cyclohexyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759545
(1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 78832438
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 51258457
N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 78865907
(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7866721
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 78759546) is N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is CCN(C(=O)C(C)Sc1nncn1CCCOC)c1ccccc1.
What is the InChIKey of N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is LJQYNJPSTHFTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-4-21(15-9-6-5-7-10-15)16(22)14(2)24-17-19-18-13-20(17)11-8-12-23-3/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3.
What are the key properties of N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 348.47 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 78759546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).