(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide

C11H18N4O3S — CID 8889853

IUPAC(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H18N4O3S/c1-7(9(16)12-5-6-18-2)19-11-14-13-10(17)15(11)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,12,16)(H,13,17)/t7-/m1/s1
InChIKeyBUYNSWUJRLDGLH-SSDOTTSWSA-N
MW286.36 g/mol
LogP0.15
Rot. Bonds7

About (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide

(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide (PubChem CID 8889853) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
PubChem CID8889853
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H18N4O3S/c1-7(9(16)12-5-6-18-2)19-11-14-13-10(17)15(11)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,12,16)(H,13,17)/t7-/m1/s1
InChIKeyBUYNSWUJRLDGLH-SSDOTTSWSA-N
XLogP0.15
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.15
H-Bond Donors ≤ 52
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 (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide (CID 8889853) is (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is BUYNSWUJRLDGLH-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-7(9(16)12-5-6-18-2)19-11-14-13-10(17)15(11)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,12,16)(H,13,17)/t7-/m1/s1.
What are the key properties of (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 286.36 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 8889853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).