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

C9H16N4O3S — CID 9377104

IUPAC(2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOCCNC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C
InChIInChI=1S/C9H16N4O3S/c1-6(7(14)10-4-5-16-3)17-9-12-11-8(15)13(9)2/h6H,4-5H2,1-3H3,(H,10,14)(H,11,15)/t6-/m1/s1
InChIKeyMPYLWROEZVDACJ-ZCFIWIBFSA-N
MW260.32 g/mol
LogP-0.65
Rot. Bonds6

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

(2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 9377104) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is (2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID9377104
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC Name(2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOCCNC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C
InChIInChI=1S/C9H16N4O3S/c1-6(7(14)10-4-5-16-3)17-9-12-11-8(15)13(9)2/h6H,4-5H2,1-3H3,(H,10,14)(H,11,15)/t6-/m1/s1
InChIKeyMPYLWROEZVDACJ-ZCFIWIBFSA-N
XLogP-0.65
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 5-0.65
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)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 9377104) is (2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is COCCNC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C.
What is the InChIKey of (2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is MPYLWROEZVDACJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-6(7(14)10-4-5-16-3)17-9-12-11-8(15)13(9)2/h6H,4-5H2,1-3H3,(H,10,14)(H,11,15)/t6-/m1/s1.
What are the key properties of (2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 260.32 g/mol, XLogP of -0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methoxyethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 9377104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).