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

C10H18N4O2S — CID 9373227

IUPAC(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](C)Sc1nnc(C)n1C
InChIInChI=1S/C10H18N4O2S/c1-7(9(15)11-5-6-16-4)17-10-13-12-8(2)14(10)3/h7H,5-6H2,1-4H3,(H,11,15)/t7-/m1/s1
InChIKeyJUPPXEMZUJSYCW-SSDOTTSWSA-N
MW258.35 g/mol
LogP0.37
Rot. Bonds6

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

(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide (PubChem CID 9373227) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
PubChem CID9373227
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](C)Sc1nnc(C)n1C
InChIInChI=1S/C10H18N4O2S/c1-7(9(15)11-5-6-16-4)17-10-13-12-8(2)14(10)3/h7H,5-6H2,1-4H3,(H,11,15)/t7-/m1/s1
InChIKeyJUPPXEMZUJSYCW-SSDOTTSWSA-N
XLogP0.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.37
H-Bond Donors ≤ 51
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide (CID 9373227) is (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@@H](C)Sc1nnc(C)n1C.
What is the InChIKey of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is JUPPXEMZUJSYCW-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-7(9(15)11-5-6-16-4)17-10-13-12-8(2)14(10)3/h7H,5-6H2,1-4H3,(H,11,15)/t7-/m1/s1.
What are the key properties of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 258.35 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 9373227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).