2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide

C16H28N4O2S — CID 134038648

IUPAC2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Sc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C16H28N4O2S/c1-12(15(21)17-10-5-11-22-2)23-16-18-14(19-20-16)9-8-13-6-3-4-7-13/h12-13H,3-11H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyKKFPFGLOINFXCD-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.56
Rot. Bonds10

About 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide (PubChem CID 134038648) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
PubChem CID134038648
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Sc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C16H28N4O2S/c1-12(15(21)17-10-5-11-22-2)23-16-18-14(19-20-16)9-8-13-6-3-4-7-13/h12-13H,3-11H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyKKFPFGLOINFXCD-UHFFFAOYSA-N
XLogP2.56
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)propanamide
CID 134038561
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 42411065
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide
CID 43243187
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42411054
N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46695557
N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18291862
(2R)-N-(4-cyanophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799122
N-(3-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55508900
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42411218
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 42410974
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46695285
(2S)-N-(3-methoxypropyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 39082461

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?
The IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide (CID 134038648) is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)C(C)Sc1n[nH]c(CCC2CCCC2)n1.
What is the InChIKey of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?
The InChIKey is KKFPFGLOINFXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-12(15(21)17-10-5-11-22-2)23-16-18-14(19-20-16)9-8-13-6-3-4-7-13/h12-13H,3-11H2,1-2H3,(H,17,21)(H,18,19,20).
What are the key properties of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide has a molecular weight of 340.49 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 134038648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).